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Mg3Mn2

Alexandria ALEX

Alex-ID: agm005506316 · Space group: Fdd2 (#43)

Basic Information

Formula
Mg3Mn2
Alex-ID
agm005506316
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
182.56
ų
Cell a
8.5470
Å
Cell b
7.4942
Å
Cell c
5.5724
Å
α angle
80.24
°
β angle
59.78
°
γ angle
39.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Mn2
Mg
6.00 · 60.0%
Mn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2974
eV/atom
Formation energy
0.2974
eV/atom
Corrected total energy
-43.2717
eV
Raw total energy
-43.2717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
7.4352
Total magnetisation
13.9990
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Mn Mg

Computed at

2023-03-20 07:16:50.237861

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: agm005506316).

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 agm005506316
data_agm005506316
_cell_length_a     8.54701
_cell_length_b     7.49420
_cell_length_c     5.57244
_cell_angle_alpha  80.23658
_cell_angle_beta   59.78252
_cell_angle_gamma  39.98090
_cell_volume       182.55613
_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 0.47733 0.72811 0.44684 1.00000
  Mg2 Mg 0.34772 0.44684 0.72811 1.00000
  Mg3 Mg 0.52189 0.77267 0.90228 1.00000
  Mg4 Mg 0.80316 0.90228 0.77267 1.00000
  Mg5 Mg 0.91833 0.08167 0.08167 1.00000
  Mg6 Mg 0.16833 0.33167 0.33167 1.00000
  Mn1 Mn 0.90529 0.18717 0.55622 1.00000
  Mn2 Mn 0.35133 0.55622 0.18717 1.00000
  Mn3 Mn 0.06283 0.34471 0.89867 1.00000
  Mn4 Mn 0.69378 0.89867 0.34471 1.00000
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