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CrCo(BrCl)3

Alexandria ALEX

Alex-ID: agm080645773 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
CrCo(BrCl)3
Alex-ID
agm080645773
Elements
4
Sites
32
Space group
P2_13 (#198)
Crystal system
cubic
Volume
986.69
ų
Cell a
9.9554
Å
Cell b
9.9554
Å
Cell c
9.9554
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCo(BrCl)3
Cr
4.00 · 12.5%
Co
4.00 · 12.5%
Br
12.00 · 37.5%
Cl
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.9072
eV/atom
Corrected total energy
-131.1391
eV
Raw total energy
-131.1392
eV

Electronic Structure

Indirect band gap
1.0611
eV
Direct band gap
1.0917
eV
DOS at Fermi level
-0.1434
Total magnetisation
11.4927
μB

Additional Information

Prototype ID

ABC3D3_110_spg212

Decomposition

CoBr3 CrCl3

Computed at

2025-02-23 01:13:04

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: agm080645773).

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 agm080645773
data_agm080645773
_cell_length_a     9.95542
_cell_length_b     9.95542
_cell_length_c     9.95542
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       986.68675
_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
  Cr1 Cr 0.61646 0.61646 0.61646 1.00000
  Cr2 Cr 0.88354 0.38354 0.11646 1.00000
  Cr3 Cr 0.38354 0.11646 0.88354 1.00000
  Cr4 Cr 0.11646 0.88354 0.38354 1.00000
  Co1 Co 0.13487 0.13487 0.13487 1.00000
  Co2 Co 0.36513 0.86513 0.63487 1.00000
  Co3 Co 0.86513 0.63487 0.36513 1.00000
  Co4 Co 0.63487 0.36513 0.86513 1.00000
  Br1 Br 0.62522 0.36475 0.62324 1.00000
  Br2 Br 0.87478 0.63525 0.12324 1.00000
  Br3 Br 0.37478 0.86475 0.87676 1.00000
  Br4 Br 0.12522 0.13525 0.37676 1.00000
  Br5 Br 0.62324 0.62522 0.36475 1.00000
  Br6 Br 0.12324 0.87478 0.63525 1.00000
  Br7 Br 0.87676 0.37478 0.86475 1.00000
  Br8 Br 0.37676 0.12522 0.13525 1.00000
  Br9 Br 0.36475 0.62324 0.62522 1.00000
  Br10 Br 0.63525 0.12324 0.87478 1.00000
  Br11 Br 0.86475 0.87676 0.37478 1.00000
  Br12 Br 0.13525 0.37676 0.12522 1.00000
  Cl1 Cl 0.64891 0.37289 0.09317 1.00000
  Cl2 Cl 0.85109 0.62711 0.59317 1.00000
  Cl3 Cl 0.35109 0.87289 0.40683 1.00000
  Cl4 Cl 0.14891 0.12711 0.90683 1.00000
  Cl5 Cl 0.09317 0.64891 0.37289 1.00000
  Cl6 Cl 0.59317 0.85109 0.62711 1.00000
  Cl7 Cl 0.40683 0.35109 0.87289 1.00000
  Cl8 Cl 0.90683 0.14891 0.12711 1.00000
  Cl9 Cl 0.37289 0.09317 0.64891 1.00000
  Cl10 Cl 0.62711 0.59317 0.85109 1.00000
  Cl11 Cl 0.87289 0.40683 0.35109 1.00000
  Cl12 Cl 0.12711 0.90683 0.14891 1.00000
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