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MgMnF5

Alexandria ALEX

Alex-ID: agm005290083 · Space group: P-1 (#2)

Basic Information

Formula
MgMnF5
Alex-ID
agm005290083
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
197.43
ų
Cell a
5.7030
Å
Cell b
5.4819
Å
Cell c
8.4351
Å
α angle
113.94
°
β angle
88.79
°
γ angle
122.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMnF5
Mg
2.00 · 14.3%
Mn
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-3.1782
eV/atom
Corrected total energy
-80.2287
eV
Raw total energy
-76.8670
eV

Electronic Structure

Indirect band gap
1.8893
eV
Direct band gap
1.9200
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC5_587_spg2

Decomposition

MnF3 MgF2

Computed at

2023-05-06 17:33:02.823433

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: agm005290083).

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 agm005290083
data_agm005290083
_cell_length_a     5.70298
_cell_length_b     5.48192
_cell_length_c     8.43507
_cell_angle_alpha  113.94102
_cell_angle_beta   88.79261
_cell_angle_gamma  122.16932
_cell_volume       197.43197
_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 0.56497 0.11259 0.75890 1.00000
  Mg2 Mg 0.43503 0.88741 0.24110 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  F1 F 0.84185 0.05188 0.24052 1.00000
  F2 F 0.15815 0.94812 0.75948 1.00000
  F3 F 0.63646 0.36817 0.40321 1.00000
  F4 F 0.68287 0.56505 0.87694 1.00000
  F5 F 0.78394 0.13385 0.94109 1.00000
  F6 F 0.18432 0.79286 0.40214 1.00000
  F7 F 0.21606 0.86615 0.05891 1.00000
  F8 F 0.81568 0.20714 0.59786 1.00000
  F9 F 0.31713 0.43495 0.12306 1.00000
  F10 F 0.36354 0.63183 0.59679 1.00000
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