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CsFeMoCl6

Alexandria ALEX

Alex-ID: agm005100167 · Space group: P312 (#149)

Basic Information

Formula
CsFeMoCl6
Alex-ID
agm005100167
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
286.53
ų
Cell a
6.4721
Å
Cell b
6.4750
Å
Cell c
7.8939
Å
α angle
89.99
°
β angle
89.99
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsFeMoCl6
Cs
1.00 · 11.1%
Fe
1.00 · 11.1%
Mo
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
-1.4567
eV/atom
Corrected total energy
-40.7834
eV
Raw total energy
-40.7834
eV

Electronic Structure

Indirect band gap
0.0560
eV
Direct band gap
0.0650
eV
DOS at Fermi level
6.2692
Total magnetisation
7.0002
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

CsFeCl4 MoCl2

Computed at

2022-08-12 16:06:23.594132

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: agm005100167).

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 agm005100167
data_agm005100167
_cell_length_a     6.47209
_cell_length_b     6.47499
_cell_length_c     7.89392
_cell_angle_alpha  89.99453
_cell_angle_beta   89.99497
_cell_angle_gamma  60.01549
_cell_volume       286.53293
_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 0.99993 0.00010 0.99999 1.00000
  Fe1 Fe 0.66647 0.66702 0.50000 1.00000
  Mo1 Mo 0.33363 0.33271 0.50000 1.00000
  Cl1 Cl 0.00334 0.36795 0.32274 1.00000
  Cl2 Cl 0.36997 0.00336 0.67859 1.00000
  Cl3 Cl 0.62865 0.36791 0.67721 1.00000
  Cl4 Cl 0.00297 0.62878 0.67702 1.00000
  Cl5 Cl 0.36819 0.62881 0.32299 1.00000
  Cl6 Cl 0.62660 0.00341 0.32138 1.00000
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