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Tm(SiPt)2

Alexandria ALEX

Alex-ID: agm005408285 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm(SiPt)2
Alex-ID
agm005408285
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
88.21
ų
Cell a
5.8603
Å
Cell b
5.8603
Å
Cell c
5.8603
Å
α angle
138.27
°
β angle
138.27
°
γ angle
60.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(SiPt)2
Tm
1.00 · 20.0%
Si
2.00 · 40.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-0.9404
eV/atom
Corrected total energy
-32.1954
eV
Raw total energy
-32.1954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Tm(SiPt)2

Computed at

2023-03-17 21:11:38.615751

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: agm005408285).

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 agm005408285
data_agm005408285
_cell_length_a     5.86034
_cell_length_b     5.86034
_cell_length_c     5.86034
_cell_angle_alpha  138.27300
_cell_angle_beta   138.27300
_cell_angle_gamma  60.48514
_cell_volume       88.21470
_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 0.75000 0.25000 0.50000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.63181 0.63181 0.00000 1.00000
  Pt2 Pt 0.36819 0.36819 0.00000 1.00000
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