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Tm3Sn3Ge2Ru9

Alexandria ALEX

Alex-ID: agm009403074 · Space group: P-62m (#189)

Basic Information

Formula
Tm3Sn3Ge2Ru9
Alex-ID
agm009403074
Elements
4
Sites
17
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
293.99
ų
Cell a
9.6349
Å
Cell b
9.6349
Å
Cell c
3.6569
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Sn3Ge2Ru9
Tm
3.00 · 17.6%
Sn
3.00 · 17.6%
Ge
2.00 · 11.8%
Ru
9.00 · 52.9%

Energy & Stability

Energy above hull
0.1091
eV/atom
Formation energy
-0.3222
eV/atom
Corrected total energy
-123.6170
eV
Raw total energy
-123.6170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D9_14_spg189

Decomposition

TmSn2Ru3 Tm(GeRu)2 TmSnRu Ru

Computed at

2024-04-21 22:00:27.276472

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: agm009403074).

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 agm009403074
data_agm009403074
_cell_length_a     9.63488
_cell_length_b     9.63488
_cell_length_c     3.65690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       293.99260
_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 0.41955 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.41955 0.50000 1.00000
  Tm3 Tm 0.58045 0.58045 0.50000 1.00000
  Sn1 Sn 0.77051 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.77051 0.50000 1.00000
  Sn3 Sn 0.22949 0.22949 0.50000 1.00000
  Ge1 Ge 0.33333 0.66667 0.50000 1.00000
  Ge2 Ge 0.66667 0.33333 0.50000 1.00000
  Ru1 Ru 0.81350 0.53332 0.00000 1.00000
  Ru2 Ru 0.46668 0.28018 0.00000 1.00000
  Ru3 Ru 0.71982 0.18650 0.00000 1.00000
  Ru4 Ru 0.28018 0.46668 0.00000 1.00000
  Ru5 Ru 0.18650 0.71982 0.00000 1.00000
  Ru6 Ru 0.53332 0.81350 0.00000 1.00000
  Ru7 Ru 0.17941 0.00000 0.00000 1.00000
  Ru8 Ru 0.00000 0.17941 0.00000 1.00000
  Ru9 Ru 0.82059 0.82059 0.00000 1.00000
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