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Cr7Br

Alexandria ALEX

Alex-ID: agm005497402 · Space group: Fm-3m (#225)

Basic Information

Formula
Cr7Br
Alex-ID
agm005497402
Elements
2
Sites
8
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
100.98
ų
Cell a
5.2270
Å
Cell b
5.2270
Å
Cell c
5.2270
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr7Br
Cr
7.00 · 87.5%
Br
1.00 · 12.5%

Energy & Stability

Energy above hull
0.9092
eV/atom
Formation energy
0.7793
eV/atom
Corrected total energy
-62.8021
eV
Raw total energy
-62.8021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3696
Total magnetisation
5.1002
μB

Additional Information

Prototype ID

AB7_0_spg225

Decomposition

CrBr3 Cr

Computed at

2023-03-18 19:09:41.561148

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: agm005497402).

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 agm005497402
data_agm005497402
_cell_length_a     5.22701
_cell_length_b     5.22701
_cell_length_c     5.22701
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       100.98244
_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 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
  Cr4 Cr 0.50000 0.00000 0.50000 1.00000
  Cr5 Cr 0.00000 0.00000 0.50000 1.00000
  Cr6 Cr 0.50000 0.00000 0.00000 1.00000
  Cr7 Cr 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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