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Cs2Mo(SO)2

Alexandria ALEX

Alex-ID: agm005290986 · Space group: C2/c (#15)

Basic Information

Formula
Cs2Mo(SO)2
Alex-ID
agm005290986
Elements
4
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
436.93
ų
Cell a
7.3179
Å
Cell b
7.3179
Å
Cell c
10.7706
Å
α angle
62.87
°
β angle
62.87
°
γ angle
63.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Mo(SO)2
Cs
4.00 · 28.6%
Mo
2.00 · 14.3%
S
4.00 · 28.6%
O
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
-1.7234
eV/atom
Corrected total energy
-85.5581
eV
Raw total energy
-73.0331
eV

Electronic Structure

Indirect band gap
2.5026
eV
Direct band gap
2.5633
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_120_spg15

Decomposition

Cs2MoO4 Cs2MoS4

Computed at

2023-05-06 18:48:24.541612

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: agm005290986).

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 agm005290986
data_agm005290986
_cell_length_a     7.31793
_cell_length_b     7.31793
_cell_length_c     10.77065
_cell_angle_alpha  62.86543
_cell_angle_beta   62.86543
_cell_angle_gamma  63.95185
_cell_volume       436.92886
_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 0.23576 0.33977 0.33117 1.00000
  Cs2 Cs 0.66023 0.76424 0.16883 1.00000
  Cs3 Cs 0.76424 0.66023 0.66883 1.00000
  Cs4 Cs 0.33977 0.23576 0.83117 1.00000
  Mo1 Mo 0.92510 0.07490 0.25000 1.00000
  Mo2 Mo 0.07490 0.92510 0.75000 1.00000
  S1 S 0.77441 0.26240 0.07081 1.00000
  S2 S 0.73760 0.22559 0.42919 1.00000
  S3 S 0.22559 0.73760 0.92919 1.00000
  S4 S 0.26240 0.77441 0.57081 1.00000
  O1 O 0.91632 0.80481 0.32356 1.00000
  O2 O 0.19519 0.08368 0.17644 1.00000
  O3 O 0.08368 0.19519 0.67644 1.00000
  O4 O 0.80481 0.91632 0.82356 1.00000
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