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NaFeCl4

Alexandria ALEX

Alex-ID: agm003736716 · Space group: C2/c (#15)

Basic Information

Formula
NaFeCl4
Alex-ID
agm003736716
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
326.27
ų
Cell a
8.5254
Å
Cell b
5.9838
Å
Cell c
8.2090
Å
α angle
97.12
°
β angle
110.51
°
γ angle
117.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaFeCl4
Na
2.00 · 16.7%
Fe
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1743
eV/atom
Formation energy
-1.3524
eV/atom
Corrected total energy
-45.8226
eV
Raw total energy
-45.8226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0474
eV
DOS at Fermi level
12.2887
Total magnetisation
1.9991
μB

Additional Information

Prototype ID

ABC4_939_spg15

Decomposition

NaFeCl4

Computed at

2022-04-18 17:51:21.824339

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: agm003736716).

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 agm003736716
data_agm003736716
_cell_length_a     8.52536
_cell_length_b     5.98383
_cell_length_c     8.20904
_cell_angle_alpha  97.11558
_cell_angle_beta   110.51157
_cell_angle_gamma  117.60258
_cell_volume       326.26522
_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 0.23329 0.48329 0.96657 1.00000
  Na2 Na 0.76671 0.51671 0.03343 1.00000
  Fe1 Fe 0.05756 0.80756 0.61511 1.00000
  Fe2 Fe 0.94244 0.19244 0.38489 1.00000
  Cl1 Cl 0.01058 0.33471 0.15977 1.00000
  Cl2 Cl 0.64919 0.82506 0.15977 1.00000
  Cl3 Cl 0.21684 0.59043 0.60429 1.00000
  Cl4 Cl 0.78316 0.40957 0.39571 1.00000
  Cl5 Cl 0.11255 0.98613 0.39571 1.00000
  Cl6 Cl 0.35081 0.17494 0.84023 1.00000
  Cl7 Cl 0.88745 0.01387 0.60429 1.00000
  Cl8 Cl 0.98942 0.66529 0.84023 1.00000
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