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Mg3Mn

Alexandria ALEX

Alex-ID: agm005494520 · Space group: P2_1/m (#11)

Basic Information

Formula
Mg3Mn
Alex-ID
agm005494520
Elements
2
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
186.31
ų
Cell a
4.7141
Å
Cell b
4.7882
Å
Cell c
8.5643
Å
α angle
74.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Mn
Mg
6.00 · 75.0%
Mn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3900
eV/atom
Formation energy
0.3900
eV/atom
Corrected total energy
-24.7870
eV
Raw total energy
-24.7870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
7.0997
Total magnetisation
7.2796
μB

Additional Information

Prototype ID

AB3_645_spg63

Decomposition

Mn Mg

Computed at

2023-03-19 01:17:57.174759

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: agm005494520).

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 agm005494520
data_agm005494520
_cell_length_a     4.71407
_cell_length_b     4.78815
_cell_length_c     8.56427
_cell_angle_alpha  74.52936
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.30598
_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 0.25000 0.93580 0.63169 1.00000
  Mg2 Mg 0.75000 0.06420 0.36831 1.00000
  Mg3 Mg 0.25000 0.55431 0.38680 1.00000
  Mg4 Mg 0.75000 0.44569 0.61320 1.00000
  Mg5 Mg 0.25000 0.75214 0.00461 1.00000
  Mg6 Mg 0.75000 0.24786 0.99539 1.00000
  Mn1 Mn 0.25000 0.35357 0.80090 1.00000
  Mn2 Mn 0.75000 0.64643 0.19910 1.00000
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