Navigation

HEAS Data Platform · Materials Science Database

Cs2NaFe3F12

Alexandria ALEX

Alex-ID: agm030371869 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs2NaFe3F12
Alex-ID
agm030371869
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
309.66
ų
Cell a
7.6050
Å
Cell b
7.6050
Å
Cell c
7.6050
Å
α angle
59.81
°
β angle
59.81
°
γ angle
59.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NaFe3F12
Cs
2.00 · 11.1%
Na
1.00 · 5.6%
Fe
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9356
eV/atom
Corrected total energy
-98.3072
eV
Raw total energy
-90.1082
eV

Electronic Structure

Indirect band gap
3.1026
eV
Direct band gap
3.1026
eV
DOS at Fermi level
0.0000
Total magnetisation
14.9999
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Cs2NaFe3F12

Computed at

2025-01-07 06:23:36

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: agm030371869).

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 agm030371869
data_agm030371869
_cell_length_a     7.60496
_cell_length_b     7.60496
_cell_length_c     7.60496
_cell_angle_alpha  59.80807
_cell_angle_beta   59.80807
_cell_angle_gamma  59.80807
_cell_volume       309.65607
_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
  Cs1 Cs 0.62545 0.62545 0.62545 1.00000
  Cs2 Cs 0.37455 0.37455 0.37455 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  F1 F 0.30330 0.30330 0.92090 1.00000
  F2 F 0.91341 0.91341 0.36903 1.00000
  F3 F 0.91341 0.36903 0.91341 1.00000
  F4 F 0.30330 0.92090 0.30330 1.00000
  F5 F 0.36903 0.91341 0.91341 1.00000
  F6 F 0.92090 0.30330 0.30330 1.00000
  F7 F 0.69670 0.69670 0.07910 1.00000
  F8 F 0.08659 0.08659 0.63097 1.00000
  F9 F 0.08659 0.63097 0.08659 1.00000
  F10 F 0.69670 0.07910 0.69670 1.00000
  F11 F 0.63097 0.08659 0.08659 1.00000
  F12 F 0.07910 0.69670 0.69670 1.00000
Get direct link