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Ca4Br3

Alexandria ALEX

Alex-ID: agm005487510 · Space group: P6/mmm (#191)

Basic Information

Formula
Ca4Br3
Alex-ID
agm005487510
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
227.56
ų
Cell a
6.6773
Å
Cell b
6.6773
Å
Cell c
5.8934
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Br3
Ca
4.00 · 57.1%
Br
3.00 · 42.9%

Energy & Stability

Energy above hull
0.6277
eV/atom
Formation energy
-0.6860
eV/atom
Corrected total energy
-17.8288
eV
Raw total energy
-17.8288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2917
Total magnetisation
0.2044
μB

Additional Information

Prototype ID

A3B4_113_spg191

Decomposition

CaBr2 Ca

Computed at

2023-03-17 22:34:10.462092

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: agm005487510).

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 agm005487510
data_agm005487510
_cell_length_a     6.67734
_cell_length_b     6.67734
_cell_length_c     5.89340
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       227.56385
_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 0.00000 0.00000 0.24699 1.00000
  Ca2 Ca 0.00000 0.00000 0.75301 1.00000
  Ca3 Ca 0.66667 0.33333 0.50000 1.00000
  Ca4 Ca 0.33333 0.66667 0.50000 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
  Br2 Br 0.50000 0.50000 0.00000 1.00000
  Br3 Br 0.50000 0.00000 0.00000 1.00000
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