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Cs2FeAsCl6

Alexandria ALEX

Alex-ID: agm004472098 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cs2FeAsCl6
Alex-ID
agm004472098
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
300.08
ų
Cell a
7.3026
Å
Cell b
7.3026
Å
Cell c
7.6373
Å
α angle
61.44
°
β angle
61.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2FeAsCl6
Cs
2.00 · 20.0%
As
1.00 · 10.0%
Fe
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1735
eV/atom
Formation energy
-1.4711
eV/atom
Corrected total energy
-37.0587
eV
Raw total energy
-37.0587
eV

Electronic Structure

Indirect band gap
0.2013
eV
Direct band gap
0.3051
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D6_241_spg139

Decomposition

Cs3(FeCl4)2 Cs3As2Cl9 CsFeCl4 FeAs2

Computed at

2017-09-10 02:45:48

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: agm004472098).

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 agm004472098
data_agm004472098
_cell_length_a     7.30264
_cell_length_b     7.30264
_cell_length_c     7.63728
_cell_angle_alpha  61.43918
_cell_angle_beta   61.43918
_cell_angle_gamma  90.00000
_cell_volume       300.08309
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.29635 0.29635 0.40730 1.00000
  Cl2 Cl 0.70365 0.70365 0.59270 1.00000
  Cl3 Cl 0.24362 0.24362 0.00000 1.00000
  Cl4 Cl 0.75638 0.75638 0.00000 1.00000
  Cl5 Cl 0.75638 0.24362 0.00000 1.00000
  Cl6 Cl 0.24362 0.75638 0.00000 1.00000
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