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NaFeCl6

Alexandria ALEX

Alex-ID: agm005748784 · Space group: C2/m (#12)

Basic Information

Formula
NaFeCl6
Alex-ID
agm005748784
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.59
ų
Cell a
7.1467
Å
Cell b
6.4326
Å
Cell c
7.5295
Å
α angle
85.23
°
β angle
81.40
°
γ angle
56.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaFeCl6
Na
1.00 · 12.5%
Fe
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
-1.1445
eV/atom
Corrected total energy
-26.4610
eV
Raw total energy
-26.4610
eV

Electronic Structure

Indirect band gap
0.1933
eV
Direct band gap
0.1971
eV
DOS at Fermi level
4.2607
Total magnetisation
2.9905
μB

Additional Information

Prototype ID

ABC6_733_spg12

Decomposition

FeCl6 NaCl5 NaFeCl4

Computed at

2023-07-25 00:09:01.355695

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: agm005748784).

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 agm005748784
data_agm005748784
_cell_length_a     7.14674
_cell_length_b     6.43259
_cell_length_c     7.52954
_cell_angle_alpha  85.23320
_cell_angle_beta   81.39666
_cell_angle_gamma  56.25414
_cell_volume       284.58684
_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
  Cl1 Cl 0.43457 1.00000 0.39122 1.00000
  Cl2 Cl 0.12031 0.70639 0.80086 1.00000
  Cl3 Cl 0.56543 0.00000 0.60878 1.00000
  Cl4 Cl 0.17330 0.70639 0.19914 1.00000
  Cl5 Cl 0.87969 0.29361 0.19914 1.00000
  Cl6 Cl 0.82670 0.29361 0.80086 1.00000
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