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SnGePt

Alexandria ALEX

Alex-ID: agm005653328 · Space group: C2/m (#12)

Basic Information

Formula
SnGePt
Alex-ID
agm005653328
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.30
ų
Cell a
3.9824
Å
Cell b
4.4528
Å
Cell c
9.6090
Å
α angle
113.60
°
β angle
90.00
°
γ angle
116.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnGePt
Sn
2.00 · 33.3%
Ge
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1806
eV/atom
Formation energy
-0.2133
eV/atom
Corrected total energy
-30.6965
eV
Raw total energy
-30.6965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1414
eV
DOS at Fermi level
2.6259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10053_spg12

Decomposition

Ge3Pt2 Sn2Pt Ge

Computed at

2023-06-17 12:59:09.291663

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: agm005653328).

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 agm005653328
data_agm005653328
_cell_length_a     3.98243
_cell_length_b     4.45276
_cell_length_c     9.60905
_cell_angle_alpha  113.59548
_cell_angle_beta   90.00007
_cell_angle_gamma  116.56332
_cell_volume       136.29546
_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
  Sn1 Sn 0.90499 0.80998 0.32789 1.00000
  Sn2 Sn 0.09501 0.19002 0.67211 1.00000
  Ge1 Ge 0.41594 0.83188 0.09686 1.00000
  Ge2 Ge 0.58406 0.16812 0.90314 1.00000
  Pt1 Pt 0.85397 0.70794 0.82568 1.00000
  Pt2 Pt 0.14603 0.29206 0.17432 1.00000
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