Na2(FeCl3)3

Alexandria ALEX

Alex-ID: agm005608236 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Na2(FeCl3)3

Alex-ID

agm005608236

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

716.27

Å³

Cell a

9.7379

Cell b

9.4887

Cell c

9.4887

α angle

113.07

β angle

104.69

γ angle

104.69

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2(FeCl3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0883

eV/atom

Formation energy

-1.3563

eV/atom

Corrected total energy

-116.5972

Raw total energy

-116.5972

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0114

DOS at Fermi level

22.0698

Total magnetisation

-8.5886

μB

Additional Information

Prototype ID

A2B3C9_29_spg12

Decomposition

NaFeCl4 FeCl2 NaCl

Computed at

2023-06-14 10:05:21.360740

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: agm005608236).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005608236
data_agm005608236
_cell_length_a     9.73787
_cell_length_b     9.48867
_cell_length_c     9.48867
_cell_angle_alpha  113.06694
_cell_angle_beta   104.69223
_cell_angle_gamma  104.69223
_cell_volume       716.26955
_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 0.19852 0.61944 0.25966 1.00000
  Na2 Na 0.80148 0.74034 0.38056 1.00000
  Na3 Na 0.80148 0.38056 0.74034 1.00000
  Na4 Na 0.19852 0.25966 0.61944 1.00000
  Fe1 Fe 0.34151 0.18229 0.18229 1.00000
  Fe2 Fe 0.65849 0.81771 0.81771 1.00000
  Fe3 Fe 0.70052 0.05399 0.29767 1.00000
  Fe4 Fe 0.29948 0.70233 0.94601 1.00000
  Fe5 Fe 0.29948 0.94601 0.70233 1.00000
  Fe6 Fe 0.70052 0.29767 0.05399 1.00000
  Cl1 Cl 0.50000 0.21668 0.78332 1.00000
  Cl2 Cl 0.13416 0.45770 0.90843 1.00000
  Cl3 Cl 0.13416 0.90843 0.45770 1.00000
  Cl4 Cl 0.86584 0.54230 0.09157 1.00000
  Cl5 Cl 0.77210 0.67730 0.67730 1.00000
  Cl6 Cl 0.22790 0.32270 0.32270 1.00000
  Cl7 Cl 0.54160 0.39597 0.18401 1.00000
  Cl8 Cl 0.45840 0.81599 0.60403 1.00000
  Cl9 Cl 0.45840 0.60403 0.81599 1.00000
  Cl10 Cl 0.54160 0.18401 0.39597 1.00000
  Cl11 Cl 0.15654 0.69386 0.69386 1.00000
  Cl12 Cl 0.78929 0.90335 0.10742 1.00000
  Cl13 Cl 0.78929 0.10742 0.90335 1.00000
  Cl14 Cl 0.21071 0.09665 0.89258 1.00000
  Cl15 Cl 0.21071 0.89258 0.09665 1.00000
  Cl16 Cl 0.50000 0.78332 0.21668 1.00000
  Cl17 Cl 0.84346 0.30614 0.30614 1.00000
  Cl18 Cl 0.86584 0.09157 0.54230 1.00000

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