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CoF4

Alexandria ALEX

Alex-ID: agm005545110 · Space group: P2_1/c (#14)

Basic Information

Formula
CoF4
Alex-ID
agm005545110
Elements
2
Sites
10
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
131.89
ų
Cell a
4.8914
Å
Cell b
5.4132
Å
Cell c
5.5492
Å
α angle
63.85
°
β angle
89.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoF4
Co
2.00 · 20.0%
F
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8583
eV/atom
Corrected total energy
-44.1952
eV
Raw total energy
-40.4472
eV

Electronic Structure

Indirect band gap
0.8905
eV
Direct band gap
0.9774
eV
DOS at Fermi level
-0.0324
Total magnetisation
5.9234
μB

Additional Information

Prototype ID

AB4_6_spg14

Decomposition

CoF4

Computed at

2023-05-29 00:12:23.024974

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: agm005545110).

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 agm005545110
data_agm005545110
_cell_length_a     4.89142
_cell_length_b     5.41316
_cell_length_c     5.54919
_cell_angle_alpha  63.84688
_cell_angle_beta   89.96511
_cell_angle_gamma  89.99847
_cell_volume       131.88877
_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
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  F1 F 0.80288 0.86480 0.89500 1.00000
  F2 F 0.87533 0.37278 0.31996 1.00000
  F3 F 0.19712 0.13520 0.10500 1.00000
  F4 F 0.30275 0.63523 0.10492 1.00000
  F5 F 0.12467 0.62722 0.68004 1.00000
  F6 F 0.37570 0.12728 0.68007 1.00000
  F7 F 0.69725 0.36477 0.89508 1.00000
  F8 F 0.62430 0.87272 0.31993 1.00000
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