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CaMoF6

Alexandria ALEX

Alex-ID: agm076201031 · Space group: P1 (#1)

Basic Information

Formula
CaMoF6
Alex-ID
agm076201031
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
132.13
ų
Cell a
5.4247
Å
Cell b
5.1449
Å
Cell c
5.6141
Å
α angle
101.51
°
β angle
95.64
°
γ angle
118.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMoF6
Ca
1.00 · 12.5%
Mo
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-3.3638
eV/atom
Corrected total energy
-48.2665
eV
Raw total energy
-44.7355
eV

Electronic Structure

Indirect band gap
2.4568
eV
Direct band gap
2.4942
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC6_228_spg166

Decomposition

CaMoF6

Computed at

2025-01-14 14:01:29

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: agm076201031).

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 agm076201031
data_agm076201031
_cell_length_a     5.42472
_cell_length_b     5.14490
_cell_length_c     5.61410
_cell_angle_alpha  101.51437
_cell_angle_beta   95.63614
_cell_angle_gamma  118.03974
_cell_volume       132.12921
_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
  Ca1 Ca 0.73965 0.18059 0.79342 1.00000
  Mo1 Mo 0.26264 0.33331 0.30288 1.00000
  F1 F 0.51113 0.27423 0.08524 1.00000
  F2 F 0.01715 0.38744 0.52728 1.00000
  F3 F 0.35250 0.11784 0.52855 1.00000
  F4 F 0.91745 0.97265 0.05596 1.00000
  F5 F 0.60169 0.71427 0.53919 1.00000
  F6 F 0.17028 0.54661 0.07772 1.00000
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