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HEAS Data Platform · Materials Science Database

Mg9MnO10

Alexandria ALEX

Alex-ID: agm008317340 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Mg9MnO10
Alex-ID
agm008317340
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
196.51
ų
Cell a
5.2462
Å
Cell b
6.0559
Å
Cell c
6.7769
Å
α angle
102.91
°
β angle
97.44
°
γ angle
106.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg9MnO10
Mg
9.00 · 45.0%
Mn
1.00 · 5.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-2.9425
eV/atom
Corrected total energy
-131.9522
eV
Raw total energy
-123.2484
eV

Electronic Structure

Indirect band gap
2.7102
eV
Direct band gap
2.8591
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB9C10_3_spg2

Decomposition

MnO MgO

Computed at

2024-10-30 18:25:01.298485

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: agm008317340).

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 agm008317340
data_agm008317340
_cell_length_a     5.24617
_cell_length_b     6.05585
_cell_length_c     6.77688
_cell_angle_alpha  102.90530
_cell_angle_beta   97.43952
_cell_angle_gamma  106.80082
_cell_volume       196.51398
_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 0.50000 0.00000 1.00000
  Mg2 Mg 0.39946 0.79888 0.79949 1.00000
  Mg3 Mg 0.60054 0.20112 0.20051 1.00000
  Mg4 Mg 0.39709 0.29974 0.79808 1.00000
  Mg5 Mg 0.60291 0.70026 0.20192 1.00000
  Mg6 Mg 0.20063 0.40110 0.40117 1.00000
  Mg7 Mg 0.79937 0.59890 0.59883 1.00000
  Mg8 Mg 0.79781 0.10001 0.60011 1.00000
  Mg9 Mg 0.20219 0.89999 0.39989 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  O1 O 0.09840 0.45024 0.70102 1.00000
  O2 O 0.90160 0.54976 0.29898 1.00000
  O3 O 0.10197 0.94788 0.69203 1.00000
  O4 O 0.89803 0.05212 0.30797 1.00000
  O5 O 0.69399 0.64191 0.89700 1.00000
  O6 O 0.30601 0.35809 0.10300 1.00000
  O7 O 0.69099 0.15305 0.89738 1.00000
  O8 O 0.30901 0.84695 0.10262 1.00000
  O9 O 0.49880 0.25034 0.49794 1.00000
  O10 O 0.50120 0.74966 0.50206 1.00000
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