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Mg8Mn

Alexandria ALEX

Alex-ID: agm005505083 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg8Mn
Alex-ID
agm005505083
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
194.60
ų
Cell a
7.0438
Å
Cell b
7.0438
Å
Cell c
7.0438
Å
α angle
95.43
°
β angle
95.43
°
γ angle
144.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8Mn
Mg
8.00 · 88.9%
Mn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
0.0912
eV/atom
Corrected total energy
-21.1057
eV
Raw total energy
-21.1057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
5.0173
Total magnetisation
3.8128
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Mn Mg

Computed at

2023-03-19 13:40:26.374746

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: agm005505083).

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 agm005505083
data_agm005505083
_cell_length_a     7.04376
_cell_length_b     7.04376
_cell_length_c     7.04376
_cell_angle_alpha  95.42558
_cell_angle_beta   95.42558
_cell_angle_gamma  144.18340
_cell_volume       194.60029
_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 0.33971 0.66029 0.00000 1.00000
  Mg2 Mg 0.66029 0.33971 0.00000 1.00000
  Mg3 Mg 0.00000 0.32765 0.32765 1.00000
  Mg4 Mg 0.66029 0.66029 0.32059 1.00000
  Mg5 Mg 0.32765 0.00000 0.32765 1.00000
  Mg6 Mg 0.33971 0.33971 0.67941 1.00000
  Mg7 Mg 0.00000 0.67235 0.67235 1.00000
  Mg8 Mg 0.67235 0.00000 0.67235 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
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