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Tm6MnSn8

Alexandria ALEX

Alex-ID: agm072477693 · Space group: R-3 (#148)

Basic Information

Formula
Tm6MnSn8
Alex-ID
agm072477693
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
386.39
ų
Cell a
7.7269
Å
Cell b
7.7269
Å
Cell c
7.7269
Å
α angle
68.76
°
β angle
68.76
°
γ angle
68.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6MnSn8
Tm
6.00 · 40.0%
Mn
1.00 · 6.7%
Sn
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1424
eV/atom
Formation energy
-0.4314
eV/atom
Corrected total energy
-74.4924
eV
Raw total energy
-74.4924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8836
Total magnetisation
2.2291
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Tm11Sn10 Mn TmSn2

Computed at

2024-10-06 18:47:24.612910

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: agm072477693).

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 agm072477693
data_agm072477693
_cell_length_a     7.72695
_cell_length_b     7.72695
_cell_length_c     7.72695
_cell_angle_alpha  68.76430
_cell_angle_beta   68.76430
_cell_angle_gamma  68.76430
_cell_volume       386.38897
_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
  Tm1 Tm 0.16174 0.64213 0.42552 1.00000
  Tm2 Tm 0.42552 0.16174 0.64213 1.00000
  Tm3 Tm 0.64213 0.42552 0.16174 1.00000
  Tm4 Tm 0.83826 0.35787 0.57448 1.00000
  Tm5 Tm 0.57448 0.83826 0.35787 1.00000
  Tm6 Tm 0.35787 0.57448 0.83826 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.28241 0.28241 0.28241 1.00000
  Sn2 Sn 0.71759 0.71759 0.71759 1.00000
  Sn3 Sn 0.87019 0.05072 0.37016 1.00000
  Sn4 Sn 0.37016 0.87019 0.05072 1.00000
  Sn5 Sn 0.05072 0.37016 0.87019 1.00000
  Sn6 Sn 0.12981 0.94928 0.62984 1.00000
  Sn7 Sn 0.62984 0.12981 0.94928 1.00000
  Sn8 Sn 0.94928 0.62984 0.12981 1.00000
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