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Mg2Mn2Sn

Alexandria ALEX

Alex-ID: agm002932473 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2Mn2Sn
Alex-ID
agm002932473
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
100.58
ų
Cell a
3.9013
Å
Cell b
3.9013
Å
Cell c
7.1607
Å
α angle
74.19
°
β angle
74.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Mn2Sn
Mg
2.00 · 40.0%
Mn
2.00 · 40.0%
Sn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5551
eV/atom
Formation energy
0.4415
eV/atom
Corrected total energy
-23.3237
eV
Raw total energy
-23.3237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
2.8810
Total magnetisation
7.0085
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Mn Mg2Sn

Computed at

2016-12-12 15:44:02

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: agm002932473).

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 agm002932473
data_agm002932473
_cell_length_a     3.90133
_cell_length_b     3.90133
_cell_length_c     7.16074
_cell_angle_alpha  74.19221
_cell_angle_beta   74.19221
_cell_angle_gamma  90.00000
_cell_volume       100.57671
_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 0.75000 0.25000 0.50000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Mn1 Mn 0.40837 0.40837 0.18326 1.00000
  Mn2 Mn 0.59163 0.59163 0.81674 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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