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CdHBr2

Alexandria ALEX

Alex-ID: agm005653085 · Space group: Cmcm (#63)

Basic Information

Formula
CdHBr2
Alex-ID
agm005653085
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
225.75
ų
Cell a
4.0026
Å
Cell b
5.8443
Å
Cell c
9.8558
Å
α angle
90.00
°
β angle
101.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdHBr2
Cd
2.00 · 25.0%
H
2.00 · 25.0%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6032
eV/atom
Formation energy
-0.0754
eV/atom
Corrected total energy
-15.6213
eV
Raw total energy
-15.6213
eV

Electronic Structure

Indirect band gap
1.8257
eV
Direct band gap
2.2459
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9999
μB

Additional Information

Prototype ID

ABC2_72_spg63

Decomposition

Cd(HBr)2 CdBr2

Computed at

2023-07-10 01:33:07.884564

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: agm005653085).

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 agm005653085
data_agm005653085
_cell_length_a     4.00258
_cell_length_b     5.84434
_cell_length_c     9.85585
_cell_angle_alpha  90.00000
_cell_angle_beta   101.71573
_cell_angle_gamma  90.00000
_cell_volume       225.74940
_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
  Cd1 Cd 0.81930 0.25000 0.63860 1.00000
  Cd2 Cd 0.18070 0.75000 0.36140 1.00000
  H1 H 0.04399 0.25000 0.08797 1.00000
  H2 H 0.95601 0.75000 0.91203 1.00000
  Br1 Br 0.21118 0.25000 0.42236 1.00000
  Br2 Br 0.78882 0.75000 0.57764 1.00000
  Br3 Br 0.41051 0.25000 0.82101 1.00000
  Br4 Br 0.58949 0.75000 0.17899 1.00000
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