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CsVMoCl6

Alexandria ALEX

Alex-ID: agm005100165 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsVMoCl6
Alex-ID
agm005100165
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
287.15
ų
Cell a
6.4815
Å
Cell b
6.4814
Å
Cell c
7.8928
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsVMoCl6
Cs
1.00 · 11.1%
V
1.00 · 11.1%
Mo
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1232
eV/atom
Formation energy
-1.6150
eV/atom
Corrected total energy
-42.8641
eV
Raw total energy
-42.8641
eV

Electronic Structure

Indirect band gap
0.7334
eV
Direct band gap
0.7590
eV
DOS at Fermi level
-0.6164
Total magnetisation
6.0001
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

Cs3V2Cl9 VCl3 MoCl2

Computed at

2022-08-14 10:40:55.755727

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: agm005100165).

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 agm005100165
data_agm005100165
_cell_length_a     6.48155
_cell_length_b     6.48137
_cell_length_c     7.89278
_cell_angle_alpha  90.00292
_cell_angle_beta   89.99866
_cell_angle_gamma  60.00098
_cell_volume       287.15127
_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 0.99996 0.00001 0.99999 1.00000
  V1 V 0.66657 0.66667 0.49999 1.00000
  Mo1 Mo 0.33336 0.33332 0.49999 1.00000
  Cl1 Cl 0.00243 0.36586 0.32399 1.00000
  Cl2 Cl 0.36585 0.00242 0.67598 1.00000
  Cl3 Cl 0.63164 0.36589 0.67598 1.00000
  Cl4 Cl 0.00242 0.63170 0.67600 1.00000
  Cl5 Cl 0.36588 0.63171 0.32400 1.00000
  Cl6 Cl 0.63166 0.00247 0.32399 1.00000
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