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InGePt4

Alexandria ALEX

Alex-ID: agm005894635 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
InGePt4
Alex-ID
agm005894635
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
410.38
ų
Cell a
3.7477
Å
Cell b
6.7653
Å
Cell c
16.1857
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InGePt4
In
4.00 · 16.7%
Ge
4.00 · 16.7%
Pt
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1275
eV/atom
Formation energy
-0.2716
eV/atom
Corrected total energy
-133.4750
eV
Raw total energy
-133.4750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0247
eV
DOS at Fermi level
7.9768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_370_spg62

Decomposition

In2Pt3 GePt2 InGePt5

Computed at

2023-07-28 14:08:29.985428

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: agm005894635).

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 agm005894635
data_agm005894635
_cell_length_a     3.74768
_cell_length_b     6.76530
_cell_length_c     16.18573
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       410.37568
_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 0.75000 0.76390 0.79863 1.00000
  In2 In 0.25000 0.23610 0.20137 1.00000
  In3 In 0.25000 0.73610 0.29863 1.00000
  In4 In 0.75000 0.26390 0.70137 1.00000
  Ge1 Ge 0.75000 0.23617 0.45124 1.00000
  Ge2 Ge 0.25000 0.76383 0.54876 1.00000
  Ge3 Ge 0.25000 0.26383 0.95124 1.00000
  Ge4 Ge 0.75000 0.73617 0.04876 1.00000
  Pt1 Pt 0.75000 0.89298 0.63857 1.00000
  Pt2 Pt 0.25000 0.10702 0.36143 1.00000
  Pt3 Pt 0.25000 0.60702 0.13857 1.00000
  Pt4 Pt 0.75000 0.39298 0.86143 1.00000
  Pt5 Pt 0.75000 0.85271 0.43967 1.00000
  Pt6 Pt 0.25000 0.14729 0.56033 1.00000
  Pt7 Pt 0.25000 0.64729 0.93967 1.00000
  Pt8 Pt 0.75000 0.35271 0.06033 1.00000
  Pt9 Pt 0.75000 0.98856 0.93460 1.00000
  Pt10 Pt 0.25000 0.01144 0.06540 1.00000
  Pt11 Pt 0.25000 0.51144 0.43460 1.00000
  Pt12 Pt 0.75000 0.48856 0.56540 1.00000
  Pt13 Pt 0.75000 0.91229 0.19314 1.00000
  Pt14 Pt 0.25000 0.08771 0.80686 1.00000
  Pt15 Pt 0.25000 0.58771 0.69314 1.00000
  Pt16 Pt 0.75000 0.41229 0.30686 1.00000
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