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Co5H2F2

Alexandria ALEX

Alex-ID: agm007066360 · Space group: C2/m (#12)

Basic Information

Formula
Co5H2F2
Alex-ID
agm007066360
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
89.86
ų
Cell a
2.7083
Å
Cell b
4.6676
Å
Cell c
7.6320
Å
α angle
78.71
°
β angle
100.15
°
γ angle
106.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co5H2F2
Co
5.00 · 55.6%
H
2.00 · 22.2%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.5414
eV/atom
Formation energy
-0.2947
eV/atom
Corrected total energy
-47.5917
eV
Raw total energy
-38.2217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
1.6652
Total magnetisation
9.9924
μB

Additional Information

Prototype ID

A2B2C5_301_spg12

Decomposition

HF Co

Computed at

2024-03-05 07:17:00.701070

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: agm007066360).

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 agm007066360
data_agm007066360
_cell_length_a     2.70834
_cell_length_b     4.66759
_cell_length_c     7.63204
_cell_angle_alpha  78.70514
_cell_angle_beta   100.15449
_cell_angle_gamma  106.73122
_cell_volume       89.86414
_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 0.36399 0.03170 0.69736 1.00000
  Co2 Co 0.63601 0.96830 0.30264 1.00000
  Co3 Co 0.33329 0.51980 0.14789 1.00000
  Co4 Co 0.66671 0.48020 0.85211 1.00000
  Co5 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.33226 0.75277 0.91237 1.00000
  H2 H 0.66774 0.24723 0.08763 1.00000
  F1 F 0.33020 0.23951 0.42230 1.00000
  F2 F 0.66980 0.76049 0.57770 1.00000
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