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CaCo6(OF5)2

Alexandria ALEX

Alex-ID: agm005261576 · Space group: P1 (#1)

Basic Information

Formula
CaCo6(OF5)2
Alex-ID
agm005261576
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
261.74
ų
Cell a
5.6525
Å
Cell b
5.3822
Å
Cell c
9.4350
Å
α angle
101.89
°
β angle
85.29
°
γ angle
111.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCo6(OF5)2
Ca
1.00 · 5.3%
Co
6.00 · 31.6%
O
2.00 · 10.5%
F
10.00 · 52.6%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-2.3135
eV/atom
Corrected total energy
-112.8232
eV
Raw total energy
-100.1746
eV

Electronic Structure

Indirect band gap
2.1905
eV
Direct band gap
2.1953
eV
DOS at Fermi level
0.0000
Total magnetisation
18.0144
μB

Additional Information

Prototype ID

AB2C6D10_12_spg1

Decomposition

CoO CoF2 CaF2

Computed at

2023-05-08 05:45:04.683212

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: agm005261576).

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 agm005261576
data_agm005261576
_cell_length_a     5.65253
_cell_length_b     5.38219
_cell_length_c     9.43504
_cell_angle_alpha  101.89430
_cell_angle_beta   85.29146
_cell_angle_gamma  111.26802
_cell_volume       261.74093
_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 0.69985 0.32516 0.73899 1.00000
  Co1 Co 0.89249 0.92461 0.01344 1.00000
  Co2 Co 0.99817 0.17533 0.32861 1.00000
  Co3 Co 0.06205 0.93672 0.66239 1.00000
  Co4 Co 0.50765 0.34960 0.13506 1.00000
  Co5 Co 0.32152 0.61742 0.93052 1.00000
  Co6 Co 0.56643 0.69123 0.44305 1.00000
  O1 O 0.33359 0.40255 0.31913 1.00000
  O2 O 0.63174 0.56413 0.97973 1.00000
  F1 F 0.26124 0.93997 0.05833 1.00000
  F2 F 0.07993 0.69041 0.80085 1.00000
  F3 F 0.39727 0.92146 0.57250 1.00000
  F4 F 0.11235 0.32581 0.03370 1.00000
  F5 F 0.29788 0.31360 0.74690 1.00000
  F6 F 0.78041 0.59288 0.56729 1.00000
  F7 F 0.83335 0.76839 0.28401 1.00000
  F8 F 0.73170 0.15205 0.19232 1.00000
  F9 F 0.77828 0.99339 0.81852 1.00000
  F10 F 0.90854 0.12084 0.53894 1.00000
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