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InPt2

Alexandria ALEX

Alex-ID: agm005448346 · Space group: I4/mcm (#140)

Basic Information

Formula
InPt2
Alex-ID
agm005448346
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
116.06
ų
Cell a
5.6131
Å
Cell b
5.6131
Å
Cell c
5.6131
Å
α angle
124.23
°
β angle
124.23
°
γ angle
82.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InPt2
In
2.00 · 33.3%
Pt
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1310
eV/atom
Formation energy
-0.2712
eV/atom
Corrected total energy
-31.5186
eV
Raw total energy
-31.5186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
3.8392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2527_spg140

Decomposition

In2Pt3 InPt3

Computed at

2023-03-21 06:31:15.315430

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: agm005448346).

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 agm005448346
data_agm005448346
_cell_length_a     5.61311
_cell_length_b     5.61311
_cell_length_c     5.61311
_cell_angle_alpha  124.22865
_cell_angle_beta   124.22865
_cell_angle_gamma  82.81960
_cell_volume       116.06003
_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 0.25000 0.25000 0.00000 1.00000
  In2 In 0.75000 0.75000 0.00000 1.00000
  Pt1 Pt 0.31689 0.81689 0.13379 1.00000
  Pt2 Pt 0.81689 0.68311 0.50000 1.00000
  Pt3 Pt 0.18311 0.31689 0.50000 1.00000
  Pt4 Pt 0.68311 0.18311 0.86621 1.00000
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