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CaBr

Alexandria ALEX

Alex-ID: agm005477207 · Space group: Cm (#8)

Basic Information

Formula
CaBr
Alex-ID
agm005477207
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
217.47
ų
Cell a
7.5208
Å
Cell b
7.5208
Å
Cell c
10.1851
Å
α angle
50.68
°
β angle
50.68
°
γ angle
30.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBr
Ca
3.00 · 50.0%
Br
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1967
eV/atom
Formation energy
-1.3360
eV/atom
Corrected total energy
-19.0408
eV
Raw total energy
-19.0408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2272
eV
DOS at Fermi level
3.0819
Total magnetisation
0.6525
μB

Additional Information

Prototype ID

AB_1709_spg8

Decomposition

CaBr2 Ca

Computed at

2023-03-22 16:41:01.895287

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: agm005477207).

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 agm005477207
data_agm005477207
_cell_length_a     7.52079
_cell_length_b     7.52079
_cell_length_c     10.18508
_cell_angle_alpha  50.67668
_cell_angle_beta   50.67668
_cell_angle_gamma  30.01230
_cell_volume       217.46877
_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 0.64312 0.64312 0.13758 1.00000
  Ca2 Ca 0.98608 0.98608 0.57739 1.00000
  Ca3 Ca 0.77829 0.77829 0.36111 1.00000
  Br1 Br 0.03542 0.03542 0.05143 1.00000
  Br2 Br 0.35935 0.35935 0.87956 1.00000
  Br3 Br 0.36442 0.36442 0.49292 1.00000
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