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Ga2Sn2Pt3

Alexandria ALEX

Alex-ID: agm003304553 · Space group: C2/m (#12)

Basic Information

Formula
Ga2Sn2Pt3
Alex-ID
agm003304553
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.34
ų
Cell a
4.2256
Å
Cell b
5.3370
Å
Cell c
6.6773
Å
α angle
103.68
°
β angle
108.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Sn2Pt3
Ga
2.00 · 28.6%
Sn
2.00 · 28.6%
Pt
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1141
eV/atom
Formation energy
-0.4579
eV/atom
Corrected total energy
-35.5340
eV
Raw total energy
-35.5340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1288
eV
DOS at Fermi level
2.7766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_29_spg12

Decomposition

Ga3Sn3Pt4 SnPt GaPt

Computed at

2022-02-02 15:26:42.726044

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: agm003304553).

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 agm003304553
data_agm003304553
_cell_length_a     4.22556
_cell_length_b     5.33700
_cell_length_c     6.67726
_cell_angle_alpha  103.67594
_cell_angle_beta   108.44619
_cell_angle_gamma  90.00000
_cell_volume       138.33976
_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
  Ga1 Ga 0.81220 0.67106 0.62440 1.00000
  Ga2 Ga 0.18780 0.32894 0.37560 1.00000
  Sn1 Sn 0.56873 0.76178 0.13746 1.00000
  Sn2 Sn 0.43127 0.23822 0.86254 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.78859 0.18398 0.57718 1.00000
  Pt3 Pt 0.21141 0.81602 0.42282 1.00000
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