Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: AB_mP4_11_e_e

  • M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136, S1-S828 (2017). (doi=10.1016/j.commatsci.2017.01.017)
  • D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)
  • D. Hicks, M.J. Mehl, M. Esters, C. Oses, O. Levy, G.L.W. Hart, C. Toher, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 3, Comp. Mat. Sci. 199, 110450 (2021). (doi=10.1016/j.commatsci.2021.110450)

NiTi Structure: AB_mP4_11_e_e

Picture of Structure; Click for Big Picture
Prototype : NiTi
AFLOW prototype label : AB_mP4_11_e_e
Strukturbericht designation : None
Pearson symbol : mP4
Space group number : 11
Space group symbol : $\text{P2}_{1}\text{/m}$
AFLOW prototype command : aflow --proto=AB_mP4_11_e_e
--params=
$a$,$b/a$,$c/a$,$\beta$,$x_{1}$,$z_{1}$,$x_{2}$,$z_{2}$


Simple Monoclinic primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & a \, \mathbf{\hat{x}} \\ \mathbf{a}_2 & = & b \, \mathbf{\hat{y}} \\ \mathbf{a}_3 & = & c \cos\beta \, \mathbf{\hat{x}} + c \sin\beta \, \mathbf{\hat{z}} \end{array} \]

Basis vectors:

\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & =& x_{1} \, \mathbf{a}_{1} + \frac14 \, \mathbf{a}_{2} + z_{1} \, \mathbf{a}_{3}& =& \left(x_{1} \, a + z_{1} \, c \, \cos\beta\right) \, \mathbf{\hat{x}}+ \frac14 \, b \, \mathbf{\hat{y}}+ z_{1} \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(2e\right) & \text{Ni} \\ \mathbf{B}_{2} & =& - x_{1} \, \mathbf{a}_{1} + \frac34 \, \mathbf{a}_{2} - z_{1} \, \mathbf{a}_{3}& =& - \left(x_{1} \, a + z_{1} \, c \, \cos\beta\right) \, \mathbf{\hat{x}}+ \frac34 \, b \, \mathbf{\hat{y}}- z_{1} \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(2e\right) & \text{Ni} \\ \mathbf{B}_{3} & =& x_{2} \, \mathbf{a}_{1} + \frac14 \, \mathbf{a}_{2} + z_{2} \, \mathbf{a}_{3}& =& \left(x_{2} \, a + z_{2} \, c \, \cos\beta\right) \, \mathbf{\hat{x}}+ \frac14 \, b \, \mathbf{\hat{y}}+ z_{2} \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(2e\right) & \text{Ti} \\ \mathbf{B}_{4} & =& - x_{2} \, \mathbf{a}_{1} + \frac34 \, \mathbf{a}_{2} - z_{2} \, \mathbf{a}_{3}& =& - \left(x_{2} \, a + z_{2} \, c \, \cos\beta\right) \, \mathbf{\hat{x}}+ \frac34 \, b \, \mathbf{\hat{y}}- z_{2} \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(2e\right) & \text{Ti} \\ \end{array} \]

References

  • H. Sitepu, W. W. Schmahl, and J. K. Stalick, Correction of intensities for preferred orientation in neutron–diffraction data of NiTi shape–memory alloy using the generalized spherical–harmonic description, Appl. Phys. A 74, S1719–S1721 (2002), doi:10.1007/s003390201840.

Found in

  • R. T. Downs and M. Hall–Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250 (2003).

Geometry files


Prototype Generator

aflow --proto=AB_mP4_11_e_e --params=

Species:

Running:

Output: