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TmSi2Pd5

Alexandria ALEX

Alex-ID: agm003475367 · Space group: Immm (#71)

Basic Information

Formula
TmSi2Pd5
Alex-ID
agm003475367
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
132.07
ų
Cell a
3.8090
Å
Cell b
6.3384
Å
Cell c
6.3384
Å
α angle
67.80
°
β angle
72.51
°
γ angle
72.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSi2Pd5
Tm
1.00 · 12.5%
Si
2.00 · 25.0%
Pd
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.7633
eV/atom
Corrected total energy
-47.3879
eV
Raw total energy
-47.3879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Tm3(Si3Pd10)2 Tm6Si19Pd30 Tm2Si2Pd5

Computed at

2022-02-23 03:12:11.356679

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: agm003475367).

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 agm003475367
data_agm003475367
_cell_length_a     3.80901
_cell_length_b     6.33837
_cell_length_c     6.33837
_cell_angle_alpha  67.79664
_cell_angle_beta   72.51402
_cell_angle_gamma  72.51402
_cell_volume       132.07041
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.75422 0.74578 0.74578 1.00000
  Si2 Si 0.24578 0.25422 0.25422 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.64762 0.55359 0.15116 1.00000
  Pd3 Pd 0.35238 0.44641 0.84884 1.00000
  Pd4 Pd 0.35238 0.84884 0.44641 1.00000
  Pd5 Pd 0.64762 0.15116 0.55359 1.00000
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