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BaCoBr4

Alexandria ALEX

Alex-ID: agm005772946 · Space group: I4_1/amd (#141)

Basic Information

Formula
BaCoBr4
Alex-ID
agm005772946
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
459.83
ų
Cell a
8.4799
Å
Cell b
8.4794
Å
Cell c
8.4797
Å
α angle
75.00
°
β angle
75.00
°
γ angle
118.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCoBr4
Ba
2.00 · 16.7%
Co
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-1.2212
eV/atom
Corrected total energy
-46.1302
eV
Raw total energy
-46.1302
eV

Electronic Structure

Indirect band gap
0.6264
eV
Direct band gap
0.6264
eV
DOS at Fermi level
-0.6688
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC4_1184_spg141

Decomposition

CoBr2 BaBr2

Computed at

2023-08-05 00:25:05.012157

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: agm005772946).

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 agm005772946
data_agm005772946
_cell_length_a     8.47987
_cell_length_b     8.47943
_cell_length_c     8.47965
_cell_angle_alpha  74.99874
_cell_angle_beta   74.99609
_cell_angle_gamma  118.83435
_cell_volume       459.82806
_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
  Ba1 Ba 0.87501 0.62499 0.25002 1.00000
  Ba2 Ba 0.12498 0.37497 0.74998 1.00000
  Co1 Co 0.62499 0.87498 0.75003 1.00000
  Co2 Co 0.37501 0.12501 0.24997 1.00000
  Br1 Br 0.26856 0.69852 0.92994 1.00000
  Br2 Br 0.62841 0.69850 0.57006 1.00000
  Br3 Br 0.19850 0.12847 0.07006 1.00000
  Br4 Br 0.73145 0.30147 0.07007 1.00000
  Br5 Br 0.19847 0.76855 0.42995 1.00000
  Br6 Br 0.80151 0.87152 0.92994 1.00000
  Br7 Br 0.37159 0.30149 0.42994 1.00000
  Br8 Br 0.80153 0.23143 0.57006 1.00000
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