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MgBiF5

Alexandria ALEX

Alex-ID: agm005259364 · Space group: C2/c (#15)

Basic Information

Formula
MgBiF5
Alex-ID
agm005259364
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
217.60
ų
Cell a
5.6998
Å
Cell b
5.6998
Å
Cell c
7.7550
Å
α angle
70.13
°
β angle
70.13
°
γ angle
72.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBiF5
Mg
2.00 · 14.3%
Bi
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-3.2270
eV/atom
Corrected total energy
-70.3346
eV
Raw total energy
-70.3346
eV

Electronic Structure

Indirect band gap
4.9925
eV
Direct band gap
5.1223
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_5_spg15

Decomposition

BiF3 MgF2

Computed at

2023-05-06 15:28:11.609313

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: agm005259364).

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 agm005259364
data_agm005259364
_cell_length_a     5.69980
_cell_length_b     5.69980
_cell_length_c     7.75503
_cell_angle_alpha  70.12812
_cell_angle_beta   70.12812
_cell_angle_gamma  72.17699
_cell_volume       217.60098
_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
  Mg1 Mg 0.50165 0.50155 0.71287 1.00000
  Mg2 Mg 0.50155 0.50165 0.21287 1.00000
  Bi1 Bi 0.94634 0.05689 0.96293 1.00000
  Bi2 Bi 0.05689 0.94634 0.46293 1.00000
  F1 F 0.81066 0.20471 0.25103 1.00000
  F2 F 0.20471 0.81066 0.75103 1.00000
  F3 F 0.28054 0.25230 0.33285 1.00000
  F4 F 0.72247 0.75114 0.09282 1.00000
  F5 F 0.19234 0.79869 0.17505 1.00000
  F6 F 0.41422 0.58891 0.46295 1.00000
  F7 F 0.58891 0.41422 0.96295 1.00000
  F8 F 0.79869 0.19234 0.67505 1.00000
  F9 F 0.25230 0.28054 0.83285 1.00000
  F10 F 0.75114 0.72247 0.59282 1.00000
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