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MgMn2

Alexandria ALEX

Alex-ID: agm005470027 · Space group: I4_1/amd (#141)

Basic Information

Formula
MgMn2
Alex-ID
agm005470027
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
88.39
ų
Cell a
7.2891
Å
Cell b
7.2891
Å
Cell c
7.2891
Å
α angle
151.43
°
β angle
151.43
°
γ angle
40.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMn2
Mg
2.00 · 33.3%
Mn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.6371
eV/atom
Formation energy
0.6371
eV/atom
Corrected total energy
-36.0448
eV
Raw total energy
-36.0448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6210
Total magnetisation
0.6953
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

Mn Mg

Computed at

2023-03-21 12:18:05.819042

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: agm005470027).

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 agm005470027
data_agm005470027
_cell_length_a     7.28913
_cell_length_b     7.28913
_cell_length_c     7.28913
_cell_angle_alpha  151.42962
_cell_angle_beta   151.42962
_cell_angle_gamma  40.84684
_cell_volume       88.38948
_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 0.75000 0.25000 0.50000 1.00000
  Mn1 Mn 0.58313 0.58313 0.00000 1.00000
  Mn2 Mn 0.16687 0.66687 0.50000 1.00000
  Mn3 Mn 0.41687 0.41687 0.00000 1.00000
  Mn4 Mn 0.33313 0.83313 0.50000 1.00000
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