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MoF5

Alexandria ALEX

Alex-ID: agm010180461 · Space group: P-1 (#2)

Basic Information

Formula
MoF5
Alex-ID
agm010180461
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
191.37
ų
Cell a
5.6176
Å
Cell b
7.7478
Å
Cell c
5.3418
Å
α angle
90.64
°
β angle
116.91
°
γ angle
109.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoF5
Mo
2.00 · 16.7%
F
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-2.6708
eV/atom
Corrected total energy
-67.9174
eV
Raw total energy
-60.8554
eV

Electronic Structure

Indirect band gap
2.0731
eV
Direct band gap
2.1152
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0125
μB

Additional Information

Prototype ID

AB5_373_spg15

Decomposition

MoF5

Computed at

2024-05-03 22:21:58.366349

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: agm010180461).

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 agm010180461
data_agm010180461
_cell_length_a     5.61765
_cell_length_b     7.74775
_cell_length_c     5.34177
_cell_angle_alpha  90.64453
_cell_angle_beta   116.90895
_cell_angle_gamma  109.73974
_cell_volume       191.37381
_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 0.00000 1.00000
  Mo2 Mo 0.00000 0.50000 0.00000 1.00000
  F1 F 0.00327 0.24977 0.87244 1.00000
  F2 F 0.99673 0.75023 0.12756 1.00000
  F3 F 0.62633 0.37193 0.94886 1.00000
  F4 F 0.37220 0.12532 0.31136 1.00000
  F5 F 0.81915 0.03380 0.20986 1.00000
  F6 F 0.18001 0.47063 0.38329 1.00000
  F7 F 0.18085 0.96620 0.79014 1.00000
  F8 F 0.81999 0.52937 0.61671 1.00000
  F9 F 0.62780 0.87468 0.68864 1.00000
  F10 F 0.37367 0.62807 0.05114 1.00000
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