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HEAS Data Platform · Materials Science Database

MgMn6O5F7

Alexandria ALEX

Alex-ID: agm005289030 · Space group: P1 (#1)

Basic Information

Formula
MgMn6O5F7
Alex-ID
agm005289030
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
229.33
ų
Cell a
5.5011
Å
Cell b
5.7173
Å
Cell c
7.9252
Å
α angle
101.08
°
β angle
94.66
°
γ angle
108.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMn6O5F7
Mg
1.00 · 5.3%
Mn
6.00 · 31.6%
O
5.00 · 26.3%
F
7.00 · 36.8%

Energy & Stability

Energy above hull
0.1197
eV/atom
Formation energy
-2.5707
eV/atom
Corrected total energy
-140.1895
eV
Raw total energy
-126.5930
eV

Electronic Structure

Indirect band gap
0.5493
eV
Direct band gap
0.5686
eV
DOS at Fermi level
-0.1727
Total magnetisation
27.0000
μB

Additional Information

Prototype ID

AB5C6D7_14_spg1

Decomposition

Mn2O3 MgF2 Mn3O4 MnF2

Computed at

2023-05-08 02:30:14.745112

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: agm005289030).

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 agm005289030
data_agm005289030
_cell_length_a     5.50108
_cell_length_b     5.71727
_cell_length_c     7.92516
_cell_angle_alpha  101.08392
_cell_angle_beta   94.66198
_cell_angle_gamma  108.44056
_cell_volume       229.32753
_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 0.29244 0.17373 0.44474 1.00000
  Mn1 Mn 0.44747 0.75081 0.79449 1.00000
  Mn2 Mn 0.70002 0.35165 0.79908 1.00000
  Mn3 Mn 0.16977 0.69118 0.13998 1.00000
  Mn4 Mn 0.70743 0.13900 0.17753 1.00000
  Mn5 Mn 0.65501 0.75249 0.47155 1.00000
  Mn6 Mn 0.09489 0.09832 0.89016 1.00000
  O1 O 0.52555 0.51251 0.61899 1.00000
  O2 O 0.90479 0.33575 0.02988 1.00000
  O3 O 0.73707 0.98888 0.70236 1.00000
  O4 O 0.40304 0.97525 0.99530 1.00000
  O5 O 0.50280 0.94386 0.32823 1.00000
  F1 F 0.28447 0.06427 0.66976 1.00000
  F2 F 0.01086 0.29106 0.36049 1.00000
  F3 F 0.00062 0.82557 0.36550 1.00000
  F4 F 0.51361 0.41980 0.29038 1.00000
  F5 F 0.05809 0.58347 0.74420 1.00000
  F6 F 0.40824 0.47626 0.94339 1.00000
  F7 F 0.87552 0.84491 0.03027 1.00000
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