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CrSn

Alexandria ALEX

Alex-ID: agm004446148 · Space group: Pm-3n (#223)

Basic Information

Formula
CrSn
Alex-ID
agm004446148
Elements
2
Sites
12
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
432.27
ų
Cell a
7.5611
Å
Cell b
7.5611
Å
Cell c
7.5611
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrSn
Cr
6.00 · 50.0%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
1.1760
eV/atom
Formation energy
1.1760
eV/atom
Corrected total energy
-67.6457
eV
Raw total energy
-67.6457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9229
Total magnetisation
20.1079
μB

Additional Information

Prototype ID

AB_2124_spg223

Decomposition

Sn Cr

Computed at

2022-05-30 01:53:57.759609

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004446148).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004446148
data_agm004446148
_cell_length_a     7.56108
_cell_length_b     7.56108
_cell_length_c     7.56108
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       432.26653
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cr1 Cr 0.25000 0.50000 0.00000 1.00000
  Cr2 Cr 0.75000 0.50000 0.00000 1.00000
  Cr3 Cr 0.50000 0.00000 0.25000 1.00000
  Cr4 Cr 0.50000 0.00000 0.75000 1.00000
  Cr5 Cr 0.00000 0.25000 0.50000 1.00000
  Cr6 Cr 0.00000 0.75000 0.50000 1.00000
  Sn1 Sn 0.25000 0.00000 0.50000 1.00000
  Sn2 Sn 0.75000 0.00000 0.50000 1.00000
  Sn3 Sn 0.00000 0.50000 0.25000 1.00000
  Sn4 Sn 0.00000 0.50000 0.75000 1.00000
  Sn5 Sn 0.50000 0.25000 0.00000 1.00000
  Sn6 Sn 0.50000 0.75000 0.00000 1.00000
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