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Mn2Sn2Au

Alexandria ALEX

Alex-ID: agm002932979 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn2Sn2Au
Alex-ID
agm002932979
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
91.32
ų
Cell a
3.2460
Å
Cell b
3.2460
Å
Cell c
8.9658
Å
α angle
79.57
°
β angle
79.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Sn2Au
Mn
2.00 · 40.0%
Au
1.00 · 20.0%
Sn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4279
eV/atom
Formation energy
0.3457
eV/atom
Corrected total energy
-27.8939
eV
Raw total energy
-27.8939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8398
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Sn2Au Mn

Computed at

2016-12-01 09:25:34

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: agm002932979).

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 agm002932979
data_agm002932979
_cell_length_a     3.24603
_cell_length_b     3.24603
_cell_length_c     8.96576
_cell_angle_alpha  79.57062
_cell_angle_beta   79.57062
_cell_angle_gamma  90.00000
_cell_volume       91.32130
_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
  Mn1 Mn 0.75000 0.25000 0.50000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.38081 0.38081 0.23839 1.00000
  Sn2 Sn 0.61919 0.61919 0.76161 1.00000
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