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InGePt

Alexandria ALEX

Alex-ID: agm005681389 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
InGePt
Alex-ID
agm005681389
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
124.25
ų
Cell a
4.4368
Å
Cell b
4.4368
Å
Cell c
7.7313
Å
α angle
106.53
°
β angle
90.07
°
γ angle
120.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InGePt
In
2.00 · 33.3%
Ge
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.3824
eV/atom
Corrected total energy
-29.2446
eV
Raw total energy
-29.2446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
2.1250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_80_spg166

Decomposition

InGePt

Computed at

2023-06-19 09:18:44.570499

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: agm005681389).

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 agm005681389
data_agm005681389
_cell_length_a     4.43680
_cell_length_b     4.43680
_cell_length_c     7.73126
_cell_angle_alpha  106.52999
_cell_angle_beta   90.06686
_cell_angle_gamma  120.14478
_cell_volume       124.25032
_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 0.12466 0.75055 0.87520 1.00000
  In2 In 0.87534 0.24945 0.12480 1.00000
  Ge1 Ge 0.37586 0.25233 0.62819 1.00000
  Ge2 Ge 0.62414 0.74767 0.37181 1.00000
  Pt1 Pt 0.25908 0.01693 0.27601 1.00000
  Pt2 Pt 0.74092 0.98307 0.72399 1.00000
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