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CuMoF6

Alexandria ALEX

Alex-ID: agm005250135 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CuMoF6
Alex-ID
agm005250135
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
114.94
ų
Cell a
5.1042
Å
Cell b
5.0066
Å
Cell c
6.4208
Å
α angle
127.64
°
β angle
77.58
°
γ angle
117.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuMoF6
Cu
1.00 · 12.5%
Mo
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-2.3897
eV/atom
Corrected total energy
-42.6319
eV
Raw total energy
-39.1009
eV

Electronic Structure

Indirect band gap
0.3072
eV
Direct band gap
0.3294
eV
DOS at Fermi level
0.1335
Total magnetisation
3.0286
μB

Additional Information

Prototype ID

ABC6_543_spg2

Decomposition

CuMoF6

Computed at

2023-04-21 02:23:46.127423

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: agm005250135).

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 agm005250135
data_agm005250135
_cell_length_a     5.10417
_cell_length_b     5.00659
_cell_length_c     6.42077
_cell_angle_alpha  127.63811
_cell_angle_beta   77.57867
_cell_angle_gamma  117.32177
_cell_volume       114.94033
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  F1 F 0.23453 0.73131 0.75150 1.00000
  F2 F 0.76547 0.26869 0.24850 1.00000
  F3 F 0.43690 0.59693 0.26770 1.00000
  F4 F 0.56310 0.40307 0.73230 1.00000
  F5 F 0.87183 0.99075 0.73668 1.00000
  F6 F 0.12817 0.00925 0.26332 1.00000
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