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CaBr5

Alexandria ALEX

Alex-ID: agm005477133 · Space group: P4/mmm (#123)

Basic Information

Formula
CaBr5
Alex-ID
agm005477133
Elements
2
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
194.02
ų
Cell a
3.6655
Å
Cell b
3.6655
Å
Cell c
14.4399
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBr5
Ca
1.00 · 16.7%
Br
5.00 · 83.3%

Energy & Stability

Energy above hull
0.4646
eV/atom
Formation energy
-0.5572
eV/atom
Corrected total energy
-13.7096
eV
Raw total energy
-13.7096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8069
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB5_6_spg123

Decomposition

CaBr2 Br

Computed at

2023-03-19 06:45:18.428114

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: agm005477133).

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 agm005477133
data_agm005477133
_cell_length_a     3.66552
_cell_length_b     3.66552
_cell_length_c     14.43992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.01517
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.88301 1.00000
  Br2 Br 0.00000 0.00000 0.11699 1.00000
  Br3 Br 0.50000 0.50000 0.62398 1.00000
  Br4 Br 0.50000 0.50000 0.37602 1.00000
  Br5 Br 0.00000 0.00000 0.50000 1.00000
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