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TmInSi2Pt5

Alexandria ALEX

Alex-ID: agm005169092 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TmInSi2Pt5
Alex-ID
agm005169092
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
182.25
ų
Cell a
3.9773
Å
Cell b
3.9773
Å
Cell c
11.5210
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmInSi2Pt5
Tm
1.00 · 11.1%
In
1.00 · 11.1%
Si
2.00 · 22.2%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1477
eV/atom
Formation energy
-0.7166
eV/atom
Corrected total energy
-54.9766
eV
Raw total energy
-54.9766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

TmSi2Pt7 SiPt2 TmSiPt2 In2Pt

Computed at

2023-01-19 13:52:42.427697

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: agm005169092).

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 agm005169092
data_agm005169092
_cell_length_a     3.97730
_cell_length_b     3.97730
_cell_length_c     11.52104
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.25057
_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
  In1 In 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.29515 1.00000
  Si2 Si 0.50000 0.50000 0.70485 1.00000
  Pt1 Pt 0.00000 0.50000 0.18209 1.00000
  Pt2 Pt 0.50000 0.00000 0.18209 1.00000
  Pt3 Pt 0.00000 0.50000 0.81791 1.00000
  Pt4 Pt 0.50000 0.00000 0.81791 1.00000
  Pt5 Pt 0.50000 0.50000 0.50000 1.00000
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