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NaCo2F8

Alexandria ALEX

Alex-ID: agm005997403 · Space group: C2/m (#12)

Basic Information

Formula
NaCo2F8
Alex-ID
agm005997403
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.12
ų
Cell a
3.9267
Å
Cell b
6.8801
Å
Cell c
6.8844
Å
α angle
121.77
°
β angle
89.57
°
γ angle
90.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCo2F8
Na
1.00 · 9.1%
Co
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-2.1728
eV/atom
Corrected total energy
-50.8319
eV
Raw total energy
-47.0839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
4.8444
Total magnetisation
9.0049
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

NaCoF5 CoF3

Computed at

2023-10-16 11:28:46.821095

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: agm005997403).

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 agm005997403
data_agm005997403
_cell_length_a     3.92667
_cell_length_b     6.88010
_cell_length_c     6.88435
_cell_angle_alpha  121.76643
_cell_angle_beta   89.56635
_cell_angle_gamma  90.43493
_cell_volume       158.12036
_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 0.00000 0.00000 0.99999 1.00000
  Co1 Co 0.26068 0.33068 0.66910 1.00000
  Co2 Co 0.73932 0.66932 0.33088 1.00000
  F1 F 0.24608 0.67321 0.32721 1.00000
  F2 F 0.75392 0.32679 0.67277 1.00000
  F3 F 0.75087 0.81551 0.18240 1.00000
  F4 F 0.25406 0.18942 0.36430 1.00000
  F5 F 0.25404 0.63556 0.80855 1.00000
  F6 F 0.24913 0.18449 0.81759 1.00000
  F7 F 0.74594 0.81057 0.63568 1.00000
  F8 F 0.74596 0.36444 0.19144 1.00000
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