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GaSnPt

Alexandria ALEX

Alex-ID: agm002338596 · Space group: P-62m (#189)

Basic Information

Formula
GaSnPt
Alex-ID
agm002338596
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
171.45
ų
Cell a
3.9325
Å
Cell b
7.0954
Å
Cell c
7.0954
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaSnPt
Ga
3.00 · 33.3%
Sn
3.00 · 33.3%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1098
eV/atom
Formation energy
-0.4013
eV/atom
Corrected total energy
-42.9723
eV
Raw total energy
-42.9723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

GaSnPt

Computed at

2019-02-08 13:35:08

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: agm002338596).

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 agm002338596
data_agm002338596
_cell_length_a     3.93249
_cell_length_b     7.09538
_cell_length_c     7.09538
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.45462
_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 0.00000 0.74326 0.74326 1.00000
  Ga2 Ga 0.00000 0.25674 1.00000 1.00000
  Ga3 Ga 0.00000 0.00000 0.25674 1.00000
  Sn1 Sn 0.50000 0.00000 0.60220 1.00000
  Sn2 Sn 0.50000 0.60220 1.00000 1.00000
  Sn3 Sn 0.50000 0.39780 0.39780 1.00000
  Pt1 Pt 0.00000 0.33333 0.66667 1.00000
  Pt2 Pt 0.00000 0.66667 0.33333 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
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