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In3Pt2

Alexandria ALEX

Alex-ID: agm005217455 · Space group: R-3c (#167)

Basic Information

Formula
In3Pt2
Alex-ID
agm005217455
Elements
2
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
234.70
ų
Cell a
6.5939
Å
Cell b
6.5939
Å
Cell c
7.3035
Å
α angle
63.17
°
β angle
63.17
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Pt2
Pt
4.00 · 40.0%
In
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
-0.3439
eV/atom
Corrected total energy
-44.4089
eV
Raw total energy
-44.4089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_774_spg15

Decomposition

In2Pt InPt

Computed at

2022-09-22 00:18:43

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: agm005217455).

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 agm005217455
data_agm005217455
_cell_length_a     6.59393
_cell_length_b     6.59393
_cell_length_c     7.30351
_cell_angle_alpha  63.16505
_cell_angle_beta   63.16505
_cell_angle_gamma  60.00000
_cell_volume       234.69502
_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
  Pt1 Pt 0.82852 0.82852 0.51445 1.00000
  Pt2 Pt 0.32852 0.32852 0.01445 1.00000
  Pt3 Pt 0.17148 0.17148 0.48555 1.00000
  Pt4 Pt 0.67148 0.67148 0.98555 1.00000
  In1 In 0.10607 0.75000 0.75000 1.00000
  In2 In 0.75000 0.39393 0.75000 1.00000
  In3 In 0.39393 0.10607 0.75000 1.00000
  In4 In 0.25000 0.60607 0.25000 1.00000
  In5 In 0.60607 0.89393 0.25000 1.00000
  In6 In 0.89393 0.25000 0.25000 1.00000
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