Navigation

HEAS Data Platform · Materials Science Database

CsCo2CuF8

Alexandria ALEX

Alex-ID: agm004909971 · Space group: P-1 (#2)

Basic Information

Formula
CsCo2CuF8
Alex-ID
agm004909971
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
204.30
ų
Cell a
5.7847
Å
Cell b
5.2839
Å
Cell c
6.9828
Å
α angle
92.41
°
β angle
75.26
°
γ angle
83.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCo2CuF8
Cs
1.00 · 8.3%
Co
2.00 · 16.7%
Cu
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
-2.2246
eV/atom
Corrected total energy
-57.3230
eV
Raw total energy
-53.5750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
5.5792
Total magnetisation
8.0030
μB

Additional Information

Prototype ID

ABC2D8_530_spg2

Decomposition

CsCoCuF6 CoF2

Computed at

2022-12-20 05:25:13.187042

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: agm004909971).

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 agm004909971
data_agm004909971
_cell_length_a     5.78471
_cell_length_b     5.28395
_cell_length_c     6.98277
_cell_angle_alpha  92.40964
_cell_angle_beta   75.25997
_cell_angle_gamma  83.03608
_cell_volume       204.29771
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.40352 0.44680 0.72679 1.00000
  Co2 Co 0.59648 0.55320 0.27321 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  F1 F 0.32974 0.64723 0.18581 1.00000
  F2 F 0.76128 0.84395 0.17135 1.00000
  F3 F 0.88404 0.31659 0.17407 1.00000
  F4 F 0.67026 0.35277 0.81419 1.00000
  F5 F 0.23872 0.15605 0.82865 1.00000
  F6 F 0.11596 0.68341 0.82593 1.00000
  F7 F 0.56680 0.70114 0.54392 1.00000
  F8 F 0.43320 0.29886 0.45608 1.00000
Get direct link