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Cs3Mo(OF)3

Alexandria ALEX

Alex-ID: agm002228513 · Space group: R3 (#146)

Basic Information

Formula
Cs3Mo(OF)3
Alex-ID
agm002228513
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
226.58
ų
Cell a
6.8631
Å
Cell b
6.8626
Å
Cell c
6.8250
Å
α angle
59.80
°
β angle
59.80
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Mo(OF)3
Cs
3.00 · 30.0%
Mo
1.00 · 10.0%
O
3.00 · 30.0%
F
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6362
eV/atom
Corrected total energy
-58.8986
eV
Raw total energy
-53.2607
eV

Electronic Structure

Indirect band gap
3.9167
eV
Direct band gap
3.9167
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3D3_0_spg146

Decomposition

Cs3Mo(OF)3

Computed at

2018-07-12 23:34:44

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: agm002228513).

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 agm002228513
data_agm002228513
_cell_length_a     6.86308
_cell_length_b     6.86256
_cell_length_c     6.82502
_cell_angle_alpha  59.80406
_cell_angle_beta   59.80013
_cell_angle_gamma  59.97895
_cell_volume       226.57929
_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 0.75091 0.75075 0.74745 1.00000
  Cs2 Cs 0.49218 0.49213 0.52357 1.00000
  Cs3 Cs 0.24728 0.24723 0.25835 1.00000
  Mo1 Mo 0.00121 0.00131 0.99615 1.00000
  O1 O 0.12541 0.78628 0.85288 1.00000
  O2 O 0.78579 0.23527 0.85327 1.00000
  O3 O 0.23511 0.12583 0.85239 1.00000
  F1 F 0.84518 0.16348 0.26442 1.00000
  F2 F 0.72724 0.84477 0.26484 1.00000
  F3 F 0.16391 0.72714 0.26408 1.00000
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