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CsMoO3

Alexandria ALEX

Alex-ID: agm003128583 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
CsMoO3
Alex-ID
agm003128583
Elements
3
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
275.47
ų
Cell a
7.5688
Å
Cell b
7.5688
Å
Cell c
7.5688
Å
α angle
55.63
°
β angle
55.63
°
γ angle
55.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMoO3
Cs
2.00 · 20.0%
Mo
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4371
eV/atom
Formation energy
-1.8007
eV/atom
Corrected total energy
-71.1317
eV
Raw total energy
-59.8560
eV

Electronic Structure

Indirect band gap
2.2662
eV
Direct band gap
2.2783
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC3_29_spg167

Decomposition

Cs2MoO4 MoO2

Computed at

2016-06-21 23:34:15

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: agm003128583).

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 agm003128583
data_agm003128583
_cell_length_a     7.56876
_cell_length_b     7.56876
_cell_length_c     7.56876
_cell_angle_alpha  55.62544
_cell_angle_beta   55.62544
_cell_angle_gamma  55.62544
_cell_volume       275.46730
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.25000 0.25000 0.25000 1.00000
  Mo2 Mo 0.75000 0.75000 0.75000 1.00000
  O1 O 0.99726 0.50274 0.25000 1.00000
  O2 O 0.50274 0.25000 0.99726 1.00000
  O3 O 0.25000 0.99726 0.50274 1.00000
  O4 O 0.75000 0.00274 0.49726 1.00000
  O5 O 0.49726 0.75000 0.00274 1.00000
  O6 O 0.00274 0.49726 0.75000 1.00000
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