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Tm3Si3Ge2Pd9

Alexandria ALEX

Alex-ID: agm009401516 · Space group: P-62m (#189)

Basic Information

Formula
Tm3Si3Ge2Pd9
Alex-ID
agm009401516
Elements
4
Sites
17
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
283.09
ų
Cell a
10.2128
Å
Cell b
10.2128
Å
Cell c
3.1340
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Si3Ge2Pd9
Tm
3.00 · 17.6%
Si
3.00 · 17.6%
Ge
2.00 · 11.8%
Pd
9.00 · 52.9%

Energy & Stability

Energy above hull
0.1523
eV/atom
Formation energy
-0.7150
eV/atom
Corrected total energy
-97.8093
eV
Raw total energy
-97.8093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D9_14_spg189

Decomposition

Tm3(Si3Pd10)2 Tm5Ge7Pd9 Tm6Si19Pd30 TmGePd

Computed at

2024-04-10 17:30:32.001863

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: agm009401516).

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 agm009401516
data_agm009401516
_cell_length_a     10.21275
_cell_length_b     10.21275
_cell_length_c     3.13402
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       283.08584
_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 0.41099 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.41099 0.50000 1.00000
  Tm3 Tm 0.58901 0.58901 0.50000 1.00000
  Si1 Si 0.77502 0.00000 0.50000 1.00000
  Si2 Si 0.00000 0.77502 0.50000 1.00000
  Si3 Si 0.22498 0.22498 0.50000 1.00000
  Ge1 Ge 0.33333 0.66667 0.50000 1.00000
  Ge2 Ge 0.66667 0.33333 0.50000 1.00000
  Pd1 Pd 0.84020 0.55805 0.00000 1.00000
  Pd2 Pd 0.44195 0.28215 0.00000 1.00000
  Pd3 Pd 0.71785 0.15980 0.00000 1.00000
  Pd4 Pd 0.28215 0.44195 0.00000 1.00000
  Pd5 Pd 0.15980 0.71785 0.00000 1.00000
  Pd6 Pd 0.55805 0.84020 0.00000 1.00000
  Pd7 Pd 0.16417 0.00000 0.00000 1.00000
  Pd8 Pd 0.00000 0.16417 0.00000 1.00000
  Pd9 Pd 0.83583 0.83583 0.00000 1.00000
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