Navigation

HEAS Data Platform · Materials Science Database

In(PtC)2

Alexandria ALEX

Alex-ID: agm002964091 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
In(PtC)2
Alex-ID
agm002964091
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
165.67
ų
Cell a
7.3224
Å
Cell b
7.3224
Å
Cell c
3.0900
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(PtC)2
C
4.00 · 40.0%
Pt
4.00 · 40.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
1.5433
eV/atom
Formation energy
1.3020
eV/atom
Corrected total energy
-53.7665
eV
Raw total energy
-53.7665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
4.5204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_603_spg127

Decomposition

In2Pt3 InPt3 C

Computed at

2016-12-01 04:35:26

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: agm002964091).

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 agm002964091
data_agm002964091
_cell_length_a     7.32236
_cell_length_b     7.32236
_cell_length_c     3.08996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.67439
_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
  C1 C 0.06659 0.56659 0.50000 1.00000
  C2 C 0.56659 0.93341 0.50000 1.00000
  C3 C 0.93341 0.43341 0.50000 1.00000
  C4 C 0.43341 0.06659 0.50000 1.00000
  Pt1 Pt 0.35328 0.85328 0.00000 1.00000
  Pt2 Pt 0.85328 0.64672 0.00000 1.00000
  Pt3 Pt 0.64672 0.14672 0.00000 1.00000
  Pt4 Pt 0.14672 0.35328 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
Get direct link