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CsMoF6

Alexandria ALEX

Alex-ID: agm071441908 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
CsMoF6
Alex-ID
agm071441908
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,577.92
ų
Cell a
11.6420
Å
Cell b
11.6420
Å
Cell c
11.6420
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMoF6
Cs
4.00 · 12.5%
Mo
4.00 · 12.5%
F
24.00 · 75.0%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
-2.8342
eV/atom
Corrected total energy
-171.5390
eV
Raw total energy
-157.4150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.1469
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

CsMoF6

Computed at

2024-09-12 01:53:33.516936

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: agm071441908).

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 agm071441908
data_agm071441908
_cell_length_a     11.64202
_cell_length_b     11.64202
_cell_length_c     11.64202
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1577.91850
_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 0.62500 0.62500 0.62500 1.00000
  Cs2 Cs 0.87500 0.37500 0.12500 1.00000
  Cs3 Cs 0.37500 0.12500 0.87500 1.00000
  Cs4 Cs 0.12500 0.87500 0.37500 1.00000
  Mo1 Mo 0.12500 0.12500 0.12500 1.00000
  Mo2 Mo 0.37500 0.87500 0.62500 1.00000
  Mo3 Mo 0.87500 0.62500 0.37500 1.00000
  Mo4 Mo 0.62500 0.37500 0.87500 1.00000
  F1 F 0.98647 0.68077 0.48432 1.00000
  F2 F 0.51353 0.31923 0.98432 1.00000
  F3 F 0.01353 0.18077 0.01568 1.00000
  F4 F 0.48647 0.81923 0.51568 1.00000
  F5 F 0.48432 0.98647 0.68077 1.00000
  F6 F 0.98432 0.51353 0.31923 1.00000
  F7 F 0.01568 0.01353 0.18077 1.00000
  F8 F 0.51568 0.48647 0.81923 1.00000
  F9 F 0.68077 0.48432 0.98647 1.00000
  F10 F 0.31923 0.98432 0.51353 1.00000
  F11 F 0.18077 0.01568 0.01353 1.00000
  F12 F 0.81923 0.51568 0.48647 1.00000
  F13 F 0.93077 0.73647 0.26568 1.00000
  F14 F 0.56923 0.26353 0.76568 1.00000
  F15 F 0.43077 0.76353 0.73432 1.00000
  F16 F 0.06923 0.23647 0.23432 1.00000
  F17 F 0.23647 0.23432 0.06923 1.00000
  F18 F 0.76353 0.73432 0.43077 1.00000
  F19 F 0.26353 0.76568 0.56923 1.00000
  F20 F 0.73647 0.26568 0.93077 1.00000
  F21 F 0.73432 0.43077 0.76353 1.00000
  F22 F 0.23432 0.06923 0.23647 1.00000
  F23 F 0.26568 0.93077 0.73647 1.00000
  F24 F 0.76568 0.56923 0.26353 1.00000
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