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Cr4SbBr

Alexandria ALEX

Alex-ID: agm005450169 · Space group: F-43m (#216)

Basic Information

Formula
Cr4SbBr
Alex-ID
agm005450169
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
89.48
ų
Cell a
5.0206
Å
Cell b
5.0206
Å
Cell c
5.0206
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4SbBr
Cr
4.00 · 66.7%
Sb
1.00 · 16.7%
Br
1.00 · 16.7%

Energy & Stability

Energy above hull
1.0009
eV/atom
Formation energy
0.8277
eV/atom
Corrected total energy
-39.3227
eV
Raw total energy
-39.3227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Cr Sb CrBr3

Computed at

2023-03-20 15:44:03.818643

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: agm005450169).

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 agm005450169
data_agm005450169
_cell_length_a     5.02059
_cell_length_b     5.02059
_cell_length_c     5.02059
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       89.48457
_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 0.88510 0.37163 0.37163 1.00000
  Cr2 Cr 0.37163 0.37163 0.88510 1.00000
  Cr3 Cr 0.37163 0.88510 0.37163 1.00000
  Cr4 Cr 0.37163 0.37163 0.37163 1.00000
  Sb1 Sb 0.75000 0.75000 0.75000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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