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CaCo6(OF5)2

Alexandria ALEX

Alex-ID: agm005255733 · Space group: P1 (#1)

Basic Information

Formula
CaCo6(OF5)2
Alex-ID
agm005255733
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
248.61
ų
Cell a
5.0694
Å
Cell b
5.3940
Å
Cell c
9.2120
Å
α angle
87.85
°
β angle
91.86
°
γ angle
98.88
°

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
0.2456
eV/atom
Formation energy
-2.2021
eV/atom
Corrected total energy
-110.7062
eV
Raw total energy
-98.0576
eV

Electronic Structure

Indirect band gap
1.5913
eV
Direct band gap
1.5913
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0633
μB

Additional Information

Prototype ID

AB2C6D10_11_spg1

Decomposition

CoO CoF2 CaF2

Computed at

2023-05-08 01:40:11.738961

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: agm005255733).

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 agm005255733
data_agm005255733
_cell_length_a     5.06942
_cell_length_b     5.39395
_cell_length_c     9.21196
_cell_angle_alpha  87.84729
_cell_angle_beta   91.86409
_cell_angle_gamma  98.87901
_cell_volume       248.60826
_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 0.47890 0.99511 0.00842 1.00000
  Co1 Co 0.99207 0.47435 0.00669 1.00000
  Co2 Co 0.94946 0.94923 0.33428 1.00000
  Co3 Co 0.03345 0.95494 0.65073 1.00000
  Co4 Co 0.46572 0.47869 0.18662 1.00000
  Co5 Co 0.48157 0.49332 0.81625 1.00000
  Co6 Co 0.55896 0.43305 0.48613 1.00000
  O1 O 0.68871 0.64621 0.32832 1.00000
  O2 O 0.31256 0.34307 0.99868 1.00000
  F1 F 0.80068 0.17962 0.16590 1.00000
  F2 F 0.78430 0.25064 0.85909 1.00000
  F3 F 0.81600 0.14545 0.50817 1.00000
  F4 F 0.72981 0.70262 0.97274 1.00000
  F5 F 0.71221 0.66346 0.65501 1.00000
  F6 F 0.32410 0.26586 0.65498 1.00000
  F7 F 0.30159 0.22302 0.33579 1.00000
  F8 F 0.18109 0.73080 0.14480 1.00000
  F9 F 0.23279 0.78267 0.81816 1.00000
  F10 F 0.16991 0.78790 0.49067 1.00000
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