Cs3Mo2(O2F3)2

Alexandria ALEX

Alex-ID: agm009588969 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

Cs3Mo2(O2F3)2

Alex-ID

agm009588969

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

685.34

Å³

Cell a

8.9702

Cell b

8.9702

Cell c

9.2503

α angle

74.14

β angle

105.86

γ angle

89.04

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs3Mo2(O2F3)2

6.00 · 20.0%

4.00 · 13.3%

8.00 · 26.7%

12.00 · 40.0%

Energy & Stability

Energy above hull

0.0202

eV/atom

Formation energy

-2.6999

eV/atom

Corrected total energy

-186.1726

Raw total energy

-166.4302

Electronic Structure

Indirect band gap

2.4571

Direct band gap

2.4585

DOS at Fermi level

0.0000

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

A2B3C4D6_9_spg15

Decomposition

CsMoO3F Cs2MoOF5

Computed at

2024-12-29 01:06:17

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: agm009588969).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009588969
data_agm009588969
_cell_length_a     8.97023
_cell_length_b     8.97023
_cell_length_c     9.25028
_cell_angle_alpha  74.13677
_cell_angle_beta   105.86323
_cell_angle_gamma  89.04449
_cell_volume       685.34406
_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 0.25163 0.96467 0.24782 1.00000
  Cs2 Cs 0.96467 0.25163 0.75218 1.00000
  Cs3 Cs 0.74927 0.04126 0.25486 1.00000
  Cs4 Cs 0.04126 0.74927 0.74514 1.00000
  Cs5 Cs 0.49742 0.49929 0.24498 1.00000
  Cs6 Cs 0.49929 0.49742 0.75502 1.00000
  Mo1 Mo 0.57125 0.02311 0.61825 1.00000
  Mo2 Mo 0.02311 0.57125 0.38175 1.00000
  Mo3 Mo 0.43339 0.97667 0.88584 1.00000
  Mo4 Mo 0.97667 0.43339 0.11416 1.00000
  O1 O 0.63053 0.94742 0.85909 1.00000
  O2 O 0.94742 0.63053 0.14091 1.00000
  O3 O 0.36337 0.05166 0.66601 1.00000
  O4 O 0.05166 0.36337 0.33399 1.00000
  O5 O 0.54647 0.84765 0.57306 1.00000
  O6 O 0.84765 0.54647 0.42694 1.00000
  O7 O 0.44791 0.14771 0.94247 1.00000
  O8 O 0.14771 0.44791 0.05753 1.00000
  F1 F 0.49656 0.14723 0.38666 1.00000
  F2 F 0.14723 0.49656 0.61334 1.00000
  F3 F 0.50497 0.85308 0.11685 1.00000
  F4 F 0.85308 0.50497 0.88315 1.00000
  F5 F 0.79581 0.02138 0.60678 1.00000
  F6 F 0.02138 0.79581 0.39322 1.00000
  F7 F 0.20937 0.97520 0.89831 1.00000
  F8 F 0.97520 0.20937 0.10169 1.00000
  F9 F 0.38758 0.75300 0.87713 1.00000
  F10 F 0.75300 0.38758 0.12287 1.00000
  F11 F 0.61315 0.24229 0.63972 1.00000
  F12 F 0.24229 0.61315 0.36028 1.00000

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