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BaMoF6

Alexandria ALEX

Alex-ID: agm079236231 · Space group: P-1 (#2)

Basic Information

Formula
BaMoF6
Alex-ID
agm079236231
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
144.44
ų
Cell a
4.8556
Å
Cell b
5.7968
Å
Cell c
5.6155
Å
α angle
74.13
°
β angle
82.68
°
γ angle
72.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMoF6
Ba
1.00 · 12.5%
Mo
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-3.3972
eV/atom
Corrected total energy
-48.4548
eV
Raw total energy
-44.9238
eV

Electronic Structure

Indirect band gap
2.4932
eV
Direct band gap
2.5862
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC6_168_spg148

Decomposition

BaMoF6

Computed at

2025-01-14 14:20:32

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: agm079236231).

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 agm079236231
data_agm079236231
_cell_length_a     4.85564
_cell_length_b     5.79684
_cell_length_c     5.61551
_cell_angle_alpha  74.12915
_cell_angle_beta   82.68382
_cell_angle_gamma  72.00344
_cell_volume       144.43956
_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
  Ba1 Ba 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.50000 0.00000 0.00000 1.00000
  F1 F 0.79885 0.97860 0.21941 1.00000
  F2 F 0.20115 0.02140 0.78059 1.00000
  F3 F 0.56085 0.29999 0.72216 1.00000
  F4 F 0.43915 0.70001 0.27784 1.00000
  F5 F 0.21897 0.25377 0.15380 1.00000
  F6 F 0.78103 0.74623 0.84620 1.00000
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