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ThMn6(Sn2Ge)2

Alexandria ALEX

Alex-ID: agm020272273 · Space group: P6/mmm (#191)

Basic Information

Formula
ThMn6(Sn2Ge)2
Alex-ID
agm020272273
Elements
4
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
220.66
ų
Cell a
5.3794
Å
Cell b
5.3794
Å
Cell c
8.8050
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMn6(Sn2Ge)2
Th
1.00 · 7.7%
Mn
6.00 · 46.2%
Sn
4.00 · 30.8%
Ge
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.1804
eV/atom
Corrected total energy
-90.0315
eV
Raw total energy
-90.0315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.3777
Total magnetisation
12.3050
μB

Additional Information

Prototype ID

AB2C4D6_12_spg191

Decomposition

ThSn3 Mn3Ge Sn

Computed at

2024-09-04 22:20:34.038061

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: agm020272273).

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 agm020272273
data_agm020272273
_cell_length_a     5.37940
_cell_length_b     5.37940
_cell_length_c     8.80498
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       220.66140
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.76707 1.00000
  Mn2 Mn 0.50000 0.50000 0.23293 1.00000
  Mn3 Mn 0.00000 0.50000 0.76707 1.00000
  Mn4 Mn 0.00000 0.50000 0.23293 1.00000
  Mn5 Mn 0.50000 0.00000 0.76707 1.00000
  Mn6 Mn 0.50000 0.00000 0.23293 1.00000
  Sn1 Sn 0.66667 0.33333 0.50000 1.00000
  Sn2 Sn 0.33333 0.66667 0.50000 1.00000
  Sn3 Sn 0.00000 0.00000 0.65956 1.00000
  Sn4 Sn 0.00000 0.00000 0.34044 1.00000
  Ge1 Ge 0.66667 0.33333 0.00000 1.00000
  Ge2 Ge 0.33333 0.66667 0.00000 1.00000
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