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Tm3Sn3Ru2

Alexandria ALEX

Alex-ID: agm009146483 · Space group: Cmcm (#63)

Basic Information

Formula
Tm3Sn3Ru2
Alex-ID
agm009146483
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
360.80
ų
Cell a
5.8412
Å
Cell b
5.8412
Å
Cell c
14.7768
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Sn3Ru2
Tm
6.00 · 37.5%
Sn
6.00 · 37.5%
Ru
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-0.5712
eV/atom
Corrected total energy
-97.0890
eV
Raw total energy
-97.0890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_183_spg63

Decomposition

Tm11Sn10 TmSn2 TmSnRu

Computed at

2024-03-18 03:47:59.441036

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: agm009146483).

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 agm009146483
data_agm009146483
_cell_length_a     5.84118
_cell_length_b     5.84118
_cell_length_c     14.77678
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.30505
_cell_volume       360.80314
_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 0.06426 0.93574 0.88858 1.00000
  Tm2 Tm 0.93574 0.06426 0.38858 1.00000
  Tm3 Tm 0.06426 0.93574 0.61142 1.00000
  Tm4 Tm 0.93574 0.06426 0.11142 1.00000
  Tm5 Tm 0.33863 0.66137 0.75000 1.00000
  Tm6 Tm 0.66137 0.33863 0.25000 1.00000
  Sn1 Sn 0.35917 0.64083 0.96679 1.00000
  Sn2 Sn 0.64083 0.35917 0.46679 1.00000
  Sn3 Sn 0.35917 0.64083 0.53321 1.00000
  Sn4 Sn 0.64083 0.35917 0.03321 1.00000
  Sn5 Sn 0.62823 0.37177 0.75000 1.00000
  Sn6 Sn 0.37177 0.62823 0.25000 1.00000
  Ru1 Ru 0.20359 0.79641 0.38394 1.00000
  Ru2 Ru 0.79641 0.20359 0.88394 1.00000
  Ru3 Ru 0.20359 0.79641 0.11606 1.00000
  Ru4 Ru 0.79641 0.20359 0.61606 1.00000
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