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Cs(MoO3)2

Alexandria ALEX

Alex-ID: agm005708754 · Space group: C2/c (#15)

Basic Information

Formula
Cs(MoO3)2
Alex-ID
agm005708754
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
421.04
ų
Cell a
5.6358
Å
Cell b
8.9665
Å
Cell c
8.9665
Å
α angle
71.17
°
β angle
81.11
°
γ angle
81.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(MoO3)2
Cs
2.00 · 11.1%
Mo
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
-2.0974
eV/atom
Corrected total energy
-142.2890
eV
Raw total energy
-119.7375
eV

Electronic Structure

Indirect band gap
0.0247
eV
Direct band gap
0.0281
eV
DOS at Fermi level
0.9584
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C6_3043_spg15

Decomposition

Cs2Mo3O10 MoO2

Computed at

2023-07-09 05:56:11.402852

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: agm005708754).

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 agm005708754
data_agm005708754
_cell_length_a     5.63576
_cell_length_b     8.96649
_cell_length_c     8.96649
_cell_angle_alpha  71.17021
_cell_angle_beta   81.11073
_cell_angle_gamma  81.11073
_cell_volume       421.04170
_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 0.17939 0.82061 1.00000
  Cs2 Cs 0.75000 0.82061 0.17939 1.00000
  Mo1 Mo 0.40890 0.66094 0.88133 1.00000
  Mo2 Mo 0.09110 0.11867 0.33906 1.00000
  Mo3 Mo 0.59110 0.33906 0.11867 1.00000
  Mo4 Mo 0.90890 0.88133 0.66094 1.00000
  O1 O 0.67054 0.72667 0.72421 1.00000
  O2 O 0.82946 0.27579 0.27333 1.00000
  O3 O 0.32946 0.27333 0.27579 1.00000
  O4 O 0.17054 0.72421 0.72667 1.00000
  O5 O 0.83893 0.95702 0.44738 1.00000
  O6 O 0.66107 0.55262 0.04298 1.00000
  O7 O 0.16107 0.04298 0.55262 1.00000
  O8 O 0.33893 0.44738 0.95702 1.00000
  O9 O 0.27998 0.78991 0.98964 1.00000
  O10 O 0.22002 0.01036 0.21009 1.00000
  O11 O 0.72002 0.21009 0.01036 1.00000
  O12 O 0.77998 0.98964 0.78991 1.00000
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