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CrRuBr3

Alexandria ALEX

Alex-ID: agm005411210 · Space group: Pm-3m (#221)

Basic Information

Formula
CrRuBr3
Alex-ID
agm005411210
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
135.86
ų
Cell a
5.1408
Å
Cell b
5.1408
Å
Cell c
5.1408
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrRuBr3
Cr
1.00 · 20.0%
Ru
1.00 · 20.0%
Br
3.00 · 60.0%

Energy & Stability

Energy above hull
1.1456
eV/atom
Formation energy
0.5221
eV/atom
Corrected total energy
-21.3073
eV
Raw total energy
-21.3073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2725
Total magnetisation
7.0395
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Ru CrBr3

Computed at

2023-03-17 12:55:37.489825

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: agm005411210).

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 agm005411210
data_agm005411210
_cell_length_a     5.14081
_cell_length_b     5.14081
_cell_length_c     5.14081
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.86095
_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
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
  Br2 Br 0.00000 0.00000 0.50000 1.00000
  Br3 Br 0.50000 0.00000 0.00000 1.00000
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