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MoF6

Alexandria ALEX

Alex-ID: agm077228948 · Space group: P-1 (#2)

Basic Information

Formula
MoF6
Alex-ID
agm077228948
Elements
2
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
116.60
ų
Cell a
5.1955
Å
Cell b
5.2736
Å
Cell c
5.3163
Å
α angle
120.35
°
β angle
111.61
°
γ angle
82.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoF6
Mo
1.00 · 14.3%
F
6.00 · 85.7%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-2.6592
eV/atom
Corrected total energy
-37.9687
eV
Raw total energy
-34.4377
eV

Electronic Structure

Indirect band gap
4.1498
eV
Direct band gap
4.1752
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0112
μB

Additional Information

Prototype ID

AB6_0_spg2

Decomposition

MoF6

Computed at

2025-01-14 14:04:43

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: agm077228948).

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 agm077228948
data_agm077228948
_cell_length_a     5.19549
_cell_length_b     5.27360
_cell_length_c     5.31628
_cell_angle_alpha  120.34874
_cell_angle_beta   111.60539
_cell_angle_gamma  82.44886
_cell_volume       116.59733
_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
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  F1 F 0.78538 0.98802 0.70957 1.00000
  F2 F 0.77921 0.28147 0.42562 1.00000
  F3 F 0.76545 0.70008 0.12557 1.00000
  F4 F 0.22079 0.71853 0.57438 1.00000
  F5 F 0.23455 0.29992 0.87443 1.00000
  F6 F 0.21462 0.01198 0.29043 1.00000
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