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TmSi2Sn2Pt7

Alexandria ALEX

Alex-ID: agm004591106 · Space group: I4/mmm (#139)

Basic Information

Formula
TmSi2Sn2Pt7
Alex-ID
agm004591106
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
234.92
ų
Cell a
3.9385
Å
Cell b
3.9385
Å
Cell c
15.3909
Å
α angle
82.77
°
β angle
82.77
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSi2Sn2Pt7
Tm
1.00 · 8.3%
Si
2.00 · 16.7%
Sn
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1162
eV/atom
Formation energy
-0.6897
eV/atom
Corrected total energy
-74.2162
eV
Raw total energy
-74.2162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_158_spg139

Decomposition

TmSi2Pt7 TmSiPt2 SiPt2 SnPt

Computed at

2022-06-26 05:18:09.914414

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: agm004591106).

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 agm004591106
data_agm004591106
_cell_length_a     3.93846
_cell_length_b     3.93846
_cell_length_c     15.39086
_cell_angle_alpha  82.76577
_cell_angle_beta   82.76577
_cell_angle_gamma  90.02831
_cell_volume       234.91715
_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 0.61612 0.61612 0.76353 1.00000
  Si2 Si 0.38388 0.38388 0.23647 1.00000
  Sn1 Sn 0.78934 0.78934 0.42237 1.00000
  Sn2 Sn 0.21066 0.21066 0.57763 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.30445 0.30445 0.39091 1.00000
  Pt3 Pt 0.69555 0.69555 0.60909 1.00000
  Pt4 Pt 0.92865 0.42871 0.14569 1.00000
  Pt5 Pt 0.42871 0.92865 0.14569 1.00000
  Pt6 Pt 0.57129 0.07135 0.85431 1.00000
  Pt7 Pt 0.07135 0.57129 0.85431 1.00000
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