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Cr2SbBr

Alexandria ALEX

Alex-ID: agm004337361 · Space group: C2/m (#12)

Basic Information

Formula
Cr2SbBr
Alex-ID
agm004337361
Elements
3
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
91.24
ų
Cell a
5.3658
Å
Cell b
5.3658
Å
Cell c
3.3761
Å
α angle
75.74
°
β angle
75.74
°
γ angle
88.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2SbBr
Br
1.00 · 25.0%
Cr
2.00 · 50.0%
Sb
1.00 · 25.0%

Energy & Stability

Energy above hull
0.6229
eV/atom
Formation energy
0.3631
eV/atom
Corrected total energy
-23.5895
eV
Raw total energy
-23.5895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
1.4202
Total magnetisation
8.6687
μB

Additional Information

Prototype ID

ABC2_6878_spg12

Decomposition

Cr Sb CrBr3

Computed at

2023-03-09 08:53:38.798092

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: agm004337361).

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 agm004337361
data_agm004337361
_cell_length_a     5.36575
_cell_length_b     5.36575
_cell_length_c     3.37607
_cell_angle_alpha  75.73977
_cell_angle_beta   75.73977
_cell_angle_gamma  88.54171
_cell_volume       91.23943
_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
  Br1 Br 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
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