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Mg2Mn3

Alexandria ALEX

Alex-ID: agm005409971 · Space group: R-3m (#166)

Basic Information

Formula
Mg2Mn3
Alex-ID
agm005409971
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
83.21
ų
Cell a
11.5985
Å
Cell b
11.5985
Å
Cell c
11.5985
Å
α angle
14.33
°
β angle
14.33
°
γ angle
14.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Mn3
Mg
2.00 · 40.0%
Mn
3.00 · 60.0%

Energy & Stability

Energy above hull
0.3894
eV/atom
Formation energy
0.3894
eV/atom
Corrected total energy
-28.7510
eV
Raw total energy
-28.7510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
3.8456
Total magnetisation
10.4034
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

Mn Mg

Computed at

2023-03-19 11:03:22.120755

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: agm005409971).

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 agm005409971
data_agm005409971
_cell_length_a     11.59849
_cell_length_b     11.59849
_cell_length_c     11.59849
_cell_angle_alpha  14.32991
_cell_angle_beta   14.32991
_cell_angle_gamma  14.32991
_cell_volume       83.20699
_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 0.40162 0.40162 0.40162 1.00000
  Mg2 Mg 0.59838 0.59838 0.59838 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.80327 0.80327 0.80327 1.00000
  Mn3 Mn 0.19673 0.19673 0.19673 1.00000
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