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Ca(CoBr3)2

Alexandria ALEX

Alex-ID: agm005677076 · Space group: C2/c (#15)

Basic Information

Formula
Ca(CoBr3)2
Alex-ID
agm005677076
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
609.67
ų
Cell a
7.0639
Å
Cell b
10.1484
Å
Cell c
10.1484
Å
α angle
79.09
°
β angle
113.70
°
γ angle
113.70
°

Composition

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

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-0.8144
eV/atom
Corrected total energy
-67.2334
eV
Raw total energy
-67.2334
eV

Electronic Structure

Indirect band gap
0.4571
eV
Direct band gap
0.4779
eV
DOS at Fermi level
-1.0131
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C6_966_spg15

Decomposition

CoBr2 CaBr2

Computed at

2023-07-06 14:33:56.838392

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: agm005677076).

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 agm005677076
data_agm005677076
_cell_length_a     7.06387
_cell_length_b     10.14839
_cell_length_c     10.14839
_cell_angle_alpha  79.08789
_cell_angle_beta   113.69609
_cell_angle_gamma  113.69609
_cell_volume       609.67032
_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 0.25000 0.75381 0.24619 1.00000
  Ca2 Ca 0.75000 0.24619 0.75381 1.00000
  Co1 Co 0.23019 0.37607 0.21436 1.00000
  Co2 Co 0.26981 0.78564 0.62393 1.00000
  Co3 Co 0.76981 0.62393 0.78564 1.00000
  Co4 Co 0.73019 0.21436 0.37607 1.00000
  Br1 Br 0.46497 0.27664 0.42457 1.00000
  Br2 Br 0.03503 0.57543 0.72336 1.00000
  Br3 Br 0.53503 0.72336 0.57543 1.00000
  Br4 Br 0.96497 0.42457 0.27664 1.00000
  Br5 Br 0.94929 0.15610 0.60945 1.00000
  Br6 Br 0.55071 0.39055 0.84390 1.00000
  Br7 Br 0.05071 0.84390 0.39055 1.00000
  Br8 Br 0.44929 0.60945 0.15610 1.00000
  Br9 Br 0.06765 0.20975 0.03030 1.00000
  Br10 Br 0.43235 0.96970 0.79025 1.00000
  Br11 Br 0.93235 0.79025 0.96970 1.00000
  Br12 Br 0.56765 0.03030 0.20975 1.00000
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