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Cr(Sn3Bi)2

Alexandria ALEX

Alex-ID: agm097464173 · Space group: P4/mmm (#123)

Basic Information

Formula
Cr(Sn3Bi)2
Alex-ID
agm097464173
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
248.33
ų
Cell a
5.3179
Å
Cell b
5.3179
Å
Cell c
8.7813
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(Sn3Bi)2
Cr
1.00 · 11.1%
Sn
6.00 · 66.7%
Bi
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1938
eV/atom
Formation energy
0.1938
eV/atom
Corrected total energy
-39.6584
eV
Raw total energy
-39.6584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1034
Total magnetisation
2.6526
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Cr Sn Bi

Computed at

2025-04-06 20:26:43

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: agm097464173).

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 agm097464173
data_agm097464173
_cell_length_a     5.31790
_cell_length_b     5.31790
_cell_length_c     8.78128
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.33475
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.69629 1.00000
  Sn2 Sn 0.00000 0.00000 0.30371 1.00000
  Sn3 Sn 0.50000 0.00000 0.00000 1.00000
  Sn4 Sn 0.50000 0.00000 0.50000 1.00000
  Sn5 Sn 0.00000 0.50000 0.00000 1.00000
  Sn6 Sn 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.50000 0.50000 0.73258 1.00000
  Bi2 Bi 0.50000 0.50000 0.26742 1.00000
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