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NaCoF5

Alexandria ALEX

Alex-ID: agm005754173 · Space group: C2/c (#15)

Basic Information

Formula
NaCoF5
Alex-ID
agm005754173
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
200.02
ų
Cell a
5.5211
Å
Cell b
5.5211
Å
Cell c
7.7818
Å
α angle
69.06
°
β angle
69.06
°
γ angle
69.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCoF5
Na
2.00 · 14.3%
Co
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2663
eV/atom
Corrected total energy
-62.8197
eV
Raw total energy
-59.0717
eV

Electronic Structure

Indirect band gap
0.3652
eV
Direct band gap
0.3738
eV
DOS at Fermi level
0.4444
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC5_429_spg15

Decomposition

NaCoF5

Computed at

2023-07-14 03:56:16.536365

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: agm005754173).

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 agm005754173
data_agm005754173
_cell_length_a     5.52112
_cell_length_b     5.52112
_cell_length_c     7.78178
_cell_angle_alpha  69.05831
_cell_angle_beta   69.05831
_cell_angle_gamma  69.45862
_cell_volume       200.02229
_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
  Na1 Na 0.54525 0.45475 0.75000 1.00000
  Na2 Na 0.45475 0.54525 0.25000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  F1 F 0.23369 0.19558 0.88778 1.00000
  F2 F 0.29678 0.73254 0.53066 1.00000
  F3 F 0.19558 0.23369 0.38778 1.00000
  F4 F 0.91951 0.08049 0.75000 1.00000
  F5 F 0.26746 0.70322 0.96934 1.00000
  F6 F 0.73254 0.29678 0.03066 1.00000
  F7 F 0.08049 0.91951 0.25000 1.00000
  F8 F 0.80442 0.76631 0.61222 1.00000
  F9 F 0.70322 0.26746 0.46934 1.00000
  F10 F 0.76631 0.80442 0.11222 1.00000
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