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Ca2Br

Alexandria ALEX

Alex-ID: agm005455612 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Br
Alex-ID
agm005455612
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.24
ų
Cell a
7.6744
Å
Cell b
7.6744
Å
Cell c
10.3813
Å
α angle
47.93
°
β angle
47.93
°
γ angle
29.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Br
Ca
4.00 · 66.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
-0.8650
eV/atom
Corrected total energy
-16.5439
eV
Raw total energy
-16.5439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1026
eV
DOS at Fermi level
4.9832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2639_spg12

Decomposition

CaBr2 Ca

Computed at

2023-03-19 06:56:15.487293

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: agm005455612).

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 agm005455612
data_agm005455612
_cell_length_a     7.67439
_cell_length_b     7.67439
_cell_length_c     10.38126
_cell_angle_alpha  47.92953
_cell_angle_beta   47.92953
_cell_angle_gamma  29.52429
_cell_volume       217.24411
_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 0.95240 0.95240 0.72426 1.00000
  Ca2 Ca 0.74597 0.74597 0.34756 1.00000
  Ca3 Ca 0.04760 0.04760 0.27574 1.00000
  Ca4 Ca 0.25403 0.25403 0.65244 1.00000
  Br1 Br 0.34223 0.34223 0.03939 1.00000
  Br2 Br 0.65777 0.65777 0.96061 1.00000
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