Navigation

HEAS Data Platform · Materials Science Database

MgMn8O13F3

Alexandria ALEX

Alex-ID: agm005239316 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MgMn8O13F3
Alex-ID
agm005239316
Elements
4
Sites
25
Space group
P1 (#1)
Crystal system
triclinic
Volume
270.47
ų
Cell a
5.6835
Å
Cell b
6.8542
Å
Cell c
6.9708
Å
α angle
93.83
°
β angle
93.32
°
γ angle
90.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMn8O13F3
Mg
1.00 · 4.0%
Mn
8.00 · 32.0%
O
13.00 · 52.0%
F
3.00 · 12.0%

Energy & Stability

Energy above hull
0.1620
eV/atom
Formation energy
-2.0356
eV/atom
Corrected total energy
-194.5595
eV
Raw total energy
-171.9830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
5.8946
Total magnetisation
29.0000
μB

Additional Information

Prototype ID

AB3C8D13_6_spg1

Decomposition

Mn2O3 MnO2 MgF2 MnF2

Computed at

2023-05-10 08:38:51.705770

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: agm005239316).

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 agm005239316
data_agm005239316
_cell_length_a     5.68350
_cell_length_b     6.85419
_cell_length_c     6.97079
_cell_angle_alpha  93.82651
_cell_angle_beta   93.32393
_cell_angle_gamma  90.57427
_cell_volume       270.46505
_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 0.91995 0.62486 0.89461 1.00000
  Mn1 Mn 0.65067 0.36212 0.12133 1.00000
  Mn2 Mn 0.31151 0.13272 0.38592 1.00000
  Mn3 Mn 0.83200 0.90052 0.15927 1.00000
  Mn4 Mn 0.86852 0.36376 0.61550 1.00000
  Mn5 Mn 0.15393 0.13101 0.88744 1.00000
  Mn6 Mn 0.14499 0.63541 0.38832 1.00000
  Mn7 Mn 0.40347 0.60482 0.86061 1.00000
  Mn8 Mn 0.64031 0.88749 0.64466 1.00000
  O1 O 0.89117 0.15660 0.08261 1.00000
  O2 O 0.38279 0.16475 0.10954 1.00000
  O3 O 0.41766 0.56124 0.12591 1.00000
  O4 O 0.38506 0.07948 0.66017 1.00000
  O5 O 0.10519 0.35683 0.42793 1.00000
  O6 O 0.89623 0.09224 0.68010 1.00000
  O7 O 0.89051 0.60942 0.17800 1.00000
  O8 O 0.13955 0.41423 0.81736 1.00000
  O9 O 0.88208 0.65339 0.59787 1.00000
  O10 O 0.10704 0.90832 0.33475 1.00000
  O11 O 0.65528 0.42262 0.83761 1.00000
  O12 O 0.40169 0.67709 0.59870 1.00000
  O13 O 0.65192 0.81817 0.90692 1.00000
  F1 F 0.61072 0.32138 0.41373 1.00000
  F2 F 0.59733 0.92919 0.36929 1.00000
  F3 F 0.16756 0.82233 0.92184 1.00000
Get direct link