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Cr2AuBr2

Alexandria ALEX

Alex-ID: agm005410101 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr2AuBr2
Alex-ID
agm005410101
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
124.54
ų
Cell a
6.2100
Å
Cell b
6.2100
Å
Cell c
6.2100
Å
α angle
133.32
°
β angle
133.32
°
γ angle
68.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2AuBr2
Cr
2.00 · 40.0%
Au
1.00 · 20.0%
Br
2.00 · 40.0%

Energy & Stability

Energy above hull
0.7798
eV/atom
Formation energy
0.3642
eV/atom
Corrected total energy
-24.0491
eV
Raw total energy
-24.0491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
4.3023
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Cr Au CrBr3

Computed at

2023-03-17 12:34:44.583461

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: agm005410101).

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 agm005410101
data_agm005410101
_cell_length_a     6.20999
_cell_length_b     6.20999
_cell_length_c     6.20999
_cell_angle_alpha  133.32130
_cell_angle_beta   133.32130
_cell_angle_gamma  68.15001
_cell_volume       124.53720
_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 0.75000 0.50000 1.00000
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.65626 0.65626 0.00000 1.00000
  Br2 Br 0.34374 0.34374 0.00000 1.00000
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