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Mn2SnGeRu4

Alexandria ALEX

Alex-ID: agm040143368 · Space group: R-3m (#166)

Basic Information

Formula
Mn2SnGeRu4
Alex-ID
agm040143368
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
114.88
ų
Cell a
7.5116
Å
Cell b
7.5116
Å
Cell c
7.5116
Å
α angle
33.48
°
β angle
33.48
°
γ angle
33.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2SnGeRu4
Mn
2.00 · 25.0%
Sn
1.00 · 12.5%
Ge
1.00 · 12.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.1773
eV/atom
Corrected total energy
-65.4814
eV
Raw total energy
-65.4814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
6.1740
Total magnetisation
6.1229
μB

Additional Information

Prototype ID

ABC2D4_450_spg12

Decomposition

MnSnRu2 MnGeRu2

Computed at

2024-09-04 21:36:37.282853

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: agm040143368).

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 agm040143368
data_agm040143368
_cell_length_a     7.51165
_cell_length_b     7.51165
_cell_length_c     7.51165
_cell_angle_alpha  33.48081
_cell_angle_beta   33.48081
_cell_angle_gamma  33.48081
_cell_volume       114.87697
_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 0.75079 0.75079 0.75079 1.00000
  Mn2 Mn 0.24921 0.24921 0.24921 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.12857 0.12857 0.12857 1.00000
  Ru2 Ru 0.61991 0.61991 0.61991 1.00000
  Ru3 Ru 0.87143 0.87143 0.87143 1.00000
  Ru4 Ru 0.38009 0.38009 0.38009 1.00000
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