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Mg3Mn4

Alexandria ALEX

Alex-ID: agm005486742 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg3Mn4
Alex-ID
agm005486742
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
118.07
ų
Cell a
14.0502
Å
Cell b
14.0502
Å
Cell c
14.0502
Å
α angle
168.09
°
β angle
168.09
°
γ angle
16.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Mn4
Mg
3.00 · 42.9%
Mn
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2825
eV/atom
Formation energy
0.2825
eV/atom
Corrected total energy
-39.4847
eV
Raw total energy
-39.4847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
2.8966
Total magnetisation
13.6061
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Mn Mg

Computed at

2023-03-19 10:54:40.088865

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: agm005486742).

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 agm005486742
data_agm005486742
_cell_length_a     14.05016
_cell_length_b     14.05016
_cell_length_c     14.05016
_cell_angle_alpha  168.09268
_cell_angle_beta   168.09268
_cell_angle_gamma  16.87008
_cell_volume       118.07007
_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 0.00000 0.00000 1.00000
  Mg2 Mg 0.70540 0.70540 0.00000 1.00000
  Mg3 Mg 0.29460 0.29460 0.00000 1.00000
  Mn1 Mn 0.86681 0.86681 0.00000 1.00000
  Mn2 Mn 0.13319 0.13319 0.00000 1.00000
  Mn3 Mn 0.57315 0.57315 0.00000 1.00000
  Mn4 Mn 0.42685 0.42685 0.00000 1.00000
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