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LaCoF5

Alexandria ALEX

Alex-ID: agm005754422 · Space group: C2/c (#15)

Basic Information

Formula
LaCoF5
Alex-ID
agm005754422
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
233.76
ų
Cell a
5.8165
Å
Cell b
5.8165
Å
Cell c
8.0118
Å
α angle
70.01
°
β angle
70.01
°
γ angle
72.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCoF5
La
2.00 · 14.3%
Co
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-3.5606
eV/atom
Corrected total energy
-88.1565
eV
Raw total energy
-84.4085
eV

Electronic Structure

Indirect band gap
3.1580
eV
Direct band gap
3.1636
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC5_459_spg15

Decomposition

CoF2 LaF3

Computed at

2023-07-14 02:35:43.087662

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: agm005754422).

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 agm005754422
data_agm005754422
_cell_length_a     5.81654
_cell_length_b     5.81654
_cell_length_c     8.01179
_cell_angle_alpha  70.01441
_cell_angle_beta   70.01442
_cell_angle_gamma  72.11010
_cell_volume       233.76448
_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
  La1 La 0.55505 0.44495 0.25000 1.00000
  La2 La 0.44495 0.55505 0.75000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  F1 F 0.78972 0.74389 0.12042 1.00000
  F2 F 0.29466 0.68432 0.46939 1.00000
  F3 F 0.74389 0.78972 0.62042 1.00000
  F4 F 0.90787 0.09213 0.25000 1.00000
  F5 F 0.31568 0.70534 0.03061 1.00000
  F6 F 0.68432 0.29466 0.96939 1.00000
  F7 F 0.09213 0.90787 0.75000 1.00000
  F8 F 0.25611 0.21028 0.37958 1.00000
  F9 F 0.70534 0.31568 0.53061 1.00000
  F10 F 0.21028 0.25611 0.87958 1.00000
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