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Ba(CoBr3)2

Alexandria ALEX

Alex-ID: agm005708595 · Space group: C2/c (#15)

Basic Information

Formula
Ba(CoBr3)2
Alex-ID
agm005708595
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
673.94
ų
Cell a
7.2039
Å
Cell b
9.8421
Å
Cell c
9.8421
Å
α angle
87.40
°
β angle
79.35
°
γ angle
79.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(CoBr3)2
Ba
2.00 · 11.1%
Co
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-0.8807
eV/atom
Corrected total energy
-68.2677
eV
Raw total energy
-68.2676
eV

Electronic Structure

Indirect band gap
0.4915
eV
Direct band gap
0.4922
eV
DOS at Fermi level
-1.0468
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C6_714_spg15

Decomposition

CoBr2 BaBr2

Computed at

2023-07-06 21:26:29.189793

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: agm005708595).

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 agm005708595
data_agm005708595
_cell_length_a     7.20387
_cell_length_b     9.84215
_cell_length_c     9.84215
_cell_angle_alpha  87.40232
_cell_angle_beta   79.34841
_cell_angle_gamma  79.34843
_cell_volume       673.93795
_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 0.25000 0.13878 0.86122 1.00000
  Ba2 Ba 0.75000 0.86122 0.13878 1.00000
  Co1 Co 0.24906 0.63287 0.77094 1.00000
  Co2 Co 0.25094 0.22906 0.36713 1.00000
  Co3 Co 0.75094 0.36713 0.22906 1.00000
  Co4 Co 0.74906 0.77094 0.63287 1.00000
  Br1 Br 0.45994 0.71237 0.57817 1.00000
  Br2 Br 0.04006 0.42183 0.28763 1.00000
  Br3 Br 0.54006 0.28763 0.42183 1.00000
  Br4 Br 0.95994 0.57817 0.71237 1.00000
  Br5 Br 0.90854 0.85315 0.42032 1.00000
  Br6 Br 0.59146 0.57968 0.14685 1.00000
  Br7 Br 0.09146 0.14685 0.57968 1.00000
  Br8 Br 0.40854 0.42032 0.85315 1.00000
  Br9 Br 0.17679 0.80935 0.94669 1.00000
  Br10 Br 0.32321 0.05331 0.19065 1.00000
  Br11 Br 0.82321 0.19065 0.05331 1.00000
  Br12 Br 0.67679 0.94669 0.80935 1.00000
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