LiCo(CuBr2)3

Alexandria ALEX

Alex-ID: agm071242363 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

LiCo(CuBr2)3

Alex-ID

agm071242363

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,303.82

Å³

Cell a

10.9246

Cell b

10.9246

Cell c

10.9246

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiCo(CuBr2)3

4.00 · 9.1%

12.00 · 27.3%

24.00 · 54.5%

Energy & Stability

Energy above hull

0.1507

eV/atom

Formation energy

-0.3626

eV/atom

Corrected total energy

-142.1725

Raw total energy

-142.1725

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

50.7362

Total magnetisation

12.2872

μB

Additional Information

Prototype ID

ABC3D6_160_spg212

Decomposition

Cu3Br4 CoBr2 LiBr Co

Computed at

2024-08-07 03:39:11.513489

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: agm071242363).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071242363
data_agm071242363
_cell_length_a     10.92460
_cell_length_b     10.92460
_cell_length_c     10.92460
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1303.81574
_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
  Li1 Li 0.12500 0.12500 0.12500 1.00000
  Li2 Li 0.37500 0.87500 0.62500 1.00000
  Li3 Li 0.87500 0.62500 0.37500 1.00000
  Li4 Li 0.62500 0.37500 0.87500 1.00000
  Co1 Co 0.62500 0.62500 0.62500 1.00000
  Co2 Co 0.87500 0.37500 0.12500 1.00000
  Co3 Co 0.37500 0.12500 0.87500 1.00000
  Co4 Co 0.12500 0.87500 0.37500 1.00000
  Cu1 Cu 0.12500 0.31810 0.93190 1.00000
  Cu2 Cu 0.37500 0.68190 0.43190 1.00000
  Cu3 Cu 0.87500 0.81810 0.56810 1.00000
  Cu4 Cu 0.62500 0.18190 0.06810 1.00000
  Cu5 Cu 0.93190 0.12500 0.31810 1.00000
  Cu6 Cu 0.43190 0.37500 0.68190 1.00000
  Cu7 Cu 0.56810 0.87500 0.81810 1.00000
  Cu8 Cu 0.06810 0.62500 0.18190 1.00000
  Cu9 Cu 0.31810 0.93190 0.12500 1.00000
  Cu10 Cu 0.68190 0.43190 0.37500 1.00000
  Cu11 Cu 0.81810 0.56810 0.87500 1.00000
  Cu12 Cu 0.18190 0.06810 0.62500 1.00000
  Br1 Br 0.39075 0.13491 0.11592 1.00000
  Br2 Br 0.10925 0.86509 0.61592 1.00000
  Br3 Br 0.60925 0.63491 0.38408 1.00000
  Br4 Br 0.89075 0.36509 0.88408 1.00000
  Br5 Br 0.11592 0.39075 0.13491 1.00000
  Br6 Br 0.61592 0.10925 0.86509 1.00000
  Br7 Br 0.38408 0.60925 0.63491 1.00000
  Br8 Br 0.88408 0.89075 0.36509 1.00000
  Br9 Br 0.13491 0.11592 0.39075 1.00000
  Br10 Br 0.86509 0.61592 0.10925 1.00000
  Br11 Br 0.63491 0.38408 0.60925 1.00000
  Br12 Br 0.36509 0.88408 0.89075 1.00000
  Br13 Br 0.38491 0.14075 0.63408 1.00000
  Br14 Br 0.11509 0.85925 0.13408 1.00000
  Br15 Br 0.88491 0.35925 0.36592 1.00000
  Br16 Br 0.61509 0.64075 0.86592 1.00000
  Br17 Br 0.64075 0.86592 0.61509 1.00000
  Br18 Br 0.35925 0.36592 0.88491 1.00000
  Br19 Br 0.85925 0.13408 0.11509 1.00000
  Br20 Br 0.14075 0.63408 0.38491 1.00000
  Br21 Br 0.36592 0.88491 0.35925 1.00000
  Br22 Br 0.86592 0.61509 0.64075 1.00000
  Br23 Br 0.63408 0.38491 0.14075 1.00000
  Br24 Br 0.13408 0.11509 0.85925 1.00000

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