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NaFeCo2F8

Alexandria ALEX

Alex-ID: agm004911331 · Space group: Cmmm (#65)

Basic Information

Formula
NaFeCo2F8
Alex-ID
agm004911331
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
151.16
ų
Cell a
4.8539
Å
Cell b
4.8067
Å
Cell c
6.4790
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaFeCo2F8
Na
1.00 · 8.3%
Fe
1.00 · 8.3%
Co
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-2.6141
eV/atom
Corrected total energy
-66.7633
eV
Raw total energy
-60.2823
eV

Electronic Structure

Indirect band gap
1.7548
eV
Direct band gap
1.7927
eV
DOS at Fermi level
0.0000
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

NaFeF4 CoF2

Computed at

2022-12-22 21:20:34.200818

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: agm004911331).

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 agm004911331
data_agm004911331
_cell_length_a     4.85392
_cell_length_b     4.80668
_cell_length_c     6.47903
_cell_angle_alpha  89.99819
_cell_angle_beta   90.00023
_cell_angle_gamma  89.48947
_cell_volume       151.15785
_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 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.49999 0.49999 0.74743 1.00000
  Co2 Co 0.50001 0.50001 0.25257 1.00000
  F1 F 0.19546 0.79920 0.21714 1.00000
  F2 F 0.70172 0.70696 0.99999 1.00000
  F3 F 0.80457 0.20083 0.21713 1.00000
  F4 F 0.80454 0.20080 0.78286 1.00000
  F5 F 0.29828 0.29304 0.00001 1.00000
  F6 F 0.19543 0.79917 0.78287 1.00000
  F7 F 0.68078 0.68197 0.50000 1.00000
  F8 F 0.31922 0.31803 0.50000 1.00000
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