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Cs4Mo2Cl10O

Alexandria ALEX

Alex-ID: agm020043725 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cs4Mo2Cl10O
Alex-ID
agm020043725
Elements
4
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
583.04
ų
Cell a
10.8717
Å
Cell b
10.8717
Å
Cell c
10.8717
Å
α angle
137.35
°
β angle
137.35
°
γ angle
61.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Mo2Cl10O
Cs
4.00 · 23.5%
Mo
2.00 · 11.8%
Cl
10.00 · 58.8%
O
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9358
eV/atom
Corrected total energy
-75.4928
eV
Raw total energy
-67.7285
eV

Electronic Structure

Indirect band gap
1.1288
eV
Direct band gap
1.1288
eV
DOS at Fermi level
-0.0209
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C4D10_21_spg139

Decomposition

Cs4Mo2Cl10O

Computed at

2025-03-06 22:34:56

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: agm020043725).

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 agm020043725
data_agm020043725
_cell_length_a     10.87166
_cell_length_b     10.87166
_cell_length_c     10.87166
_cell_angle_alpha  137.34539
_cell_angle_beta   137.34539
_cell_angle_gamma  61.90707
_cell_volume       583.04123
_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 0.25000 0.75000 0.50000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.75000 0.25000 0.50000 1.00000
  Cs4 Cs 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.10338 0.10338 0.00000 1.00000
  Mo2 Mo 0.89662 0.89662 0.00000 1.00000
  Cl1 Cl 0.66809 0.10947 0.00000 1.00000
  Cl2 Cl 0.33191 0.33191 0.44138 1.00000
  Cl3 Cl 0.76524 0.76524 0.00000 1.00000
  Cl4 Cl 0.23476 0.23476 0.00000 1.00000
  Cl5 Cl 0.10947 0.66809 0.00000 1.00000
  Cl6 Cl 0.89053 0.33191 0.00000 1.00000
  Cl7 Cl 0.66809 0.66809 0.55862 1.00000
  Cl8 Cl 0.89053 0.89053 0.55862 1.00000
  Cl9 Cl 0.10947 0.10947 0.44138 1.00000
  Cl10 Cl 0.33191 0.89053 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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