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MgMnF6

Alexandria ALEX

Alex-ID: agm070199705 · Space group: C2/m (#12)

Basic Information

Formula
MgMnF6
Alex-ID
agm070199705
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.45
ų
Cell a
5.2167
Å
Cell b
5.2167
Å
Cell c
4.8697
Å
α angle
83.64
°
β angle
96.36
°
γ angle
55.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMnF6
Mg
1.00 · 12.5%
Mn
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-2.9824
eV/atom
Corrected total energy
-43.1467
eV
Raw total energy
-41.4658
eV

Electronic Structure

Indirect band gap
2.6903
eV
Direct band gap
2.6945
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9789
μB

Additional Information

Prototype ID

ABC6_5_spg149

Decomposition

MgMnF6

Computed at

2025-02-02 01:50:06

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: agm070199705).

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 agm070199705
data_agm070199705
_cell_length_a     5.21669
_cell_length_b     5.21669
_cell_length_c     4.86965
_cell_angle_alpha  83.64312
_cell_angle_beta   96.35688
_cell_angle_gamma  55.77084
_cell_volume       106.45383
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  F1 F 0.25752 0.74248 0.73711 1.00000
  F2 F 0.40668 0.86088 0.26822 1.00000
  F3 F 0.74248 0.25752 0.26289 1.00000
  F4 F 0.86088 0.40668 0.73178 1.00000
  F5 F 0.59332 0.13912 0.73178 1.00000
  F6 F 0.13912 0.59332 0.26822 1.00000
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