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Cr5HBr2

Alexandria ALEX

Alex-ID: agm007458249 · Space group: P2/m (#10)

Basic Information

Formula
Cr5HBr2
Alex-ID
agm007458249
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
131.41
ų
Cell a
6.4062
Å
Cell b
3.1646
Å
Cell c
6.6446
Å
α angle
90.00
°
β angle
102.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5HBr2
Cr
5.00 · 62.5%
H
1.00 · 12.5%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7681
eV/atom
Formation energy
0.4828
eV/atom
Corrected total energy
-50.8396
eV
Raw total energy
-50.8396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
6.3676
Total magnetisation
11.4021
μB

Additional Information

Prototype ID

AB2C5_1778_spg12

Decomposition

CrH Cr CrBr3

Computed at

2025-04-29 18:49:52

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: agm007458249).

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 agm007458249
data_agm007458249
_cell_length_a     6.40621
_cell_length_b     3.16459
_cell_length_c     6.64464
_cell_angle_alpha  90.00000
_cell_angle_beta   102.70454
_cell_angle_gamma  90.00000
_cell_volume       131.40911
_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 0.11812 0.50000 0.34109 1.00000
  Cr2 Cr 0.88188 0.50000 0.65891 1.00000
  Cr3 Cr 0.30519 0.00000 0.69257 1.00000
  Cr4 Cr 0.69481 0.00000 0.30743 1.00000
  Cr5 Cr 0.50000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.00000 0.00000 0.00000 1.00000
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