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InGaPt

Alexandria ALEX

Alex-ID: agm070525304 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
InGaPt
Alex-ID
agm070525304
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
121.81
ų
Cell a
4.3511
Å
Cell b
4.3511
Å
Cell c
7.8370
Å
α angle
74.11
°
β angle
105.89
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InGaPt
In
2.00 · 33.3%
Ga
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.4889
eV/atom
Corrected total energy
-26.7077
eV
Raw total energy
-26.7077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
2.3402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

In2Pt Ga2Pt

Computed at

2024-12-18 06:22:14

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: agm070525304).

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 agm070525304
data_agm070525304
_cell_length_a     4.35109
_cell_length_b     4.35109
_cell_length_c     7.83697
_cell_angle_alpha  74.11466
_cell_angle_beta   105.88534
_cell_angle_gamma  120.08298
_cell_volume       121.80879
_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
  In1 In 0.12651 0.87349 0.37823 1.00000
  In2 In 0.87349 0.12651 0.62177 1.00000
  Ga1 Ga 0.62594 0.37406 0.88408 1.00000
  Ga2 Ga 0.37406 0.62594 0.11592 1.00000
  Pt1 Pt 0.25615 0.74385 0.77364 1.00000
  Pt2 Pt 0.74385 0.25615 0.22636 1.00000
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