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Mg2Mn

Alexandria ALEX

Alex-ID: agm005470010 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Mn
Alex-ID
agm005470010
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.48
ų
Cell a
5.8880
Å
Cell b
5.8880
Å
Cell c
6.8601
Å
α angle
73.62
°
β angle
73.62
°
γ angle
30.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Mn
Mg
4.00 · 66.7%
Mn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2024
eV/atom
Formation energy
0.2024
eV/atom
Corrected total energy
-23.5033
eV
Raw total energy
-23.5033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
3.5658
Total magnetisation
7.1719
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Mn Mg

Computed at

2023-03-21 11:15:23.351667

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: agm005470010).

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 agm005470010
data_agm005470010
_cell_length_a     5.88804
_cell_length_b     5.88804
_cell_length_c     6.86015
_cell_angle_alpha  73.62447
_cell_angle_beta   73.62447
_cell_angle_gamma  30.51222
_cell_volume       115.48254
_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 0.97664 0.97664 0.74804 1.00000
  Mg2 Mg 0.31568 0.31568 0.13488 1.00000
  Mg3 Mg 0.68432 0.68432 0.86512 1.00000
  Mg4 Mg 0.02336 0.02336 0.25196 1.00000
  Mn1 Mn 0.66127 0.66127 0.46356 1.00000
  Mn2 Mn 0.33873 0.33873 0.53644 1.00000
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