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InPt2

Alexandria ALEX

Alex-ID: agm005471612 · Space group: C2/m (#12)

Basic Information

Formula
InPt2
Alex-ID
agm005471612
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.13
ų
Cell a
5.4295
Å
Cell b
5.4295
Å
Cell c
7.0166
Å
α angle
71.62
°
β angle
71.62
°
γ angle
31.86
°

Composition

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

Energy & Stability

Energy above hull
0.1377
eV/atom
Formation energy
-0.2644
eV/atom
Corrected total energy
-31.4781
eV
Raw total energy
-31.4781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
3.4717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

In2Pt3 InPt3

Computed at

2023-03-21 06:31:58.623038

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: agm005471612).

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 agm005471612
data_agm005471612
_cell_length_a     5.42953
_cell_length_b     5.42953
_cell_length_c     7.01662
_cell_angle_alpha  71.61545
_cell_angle_beta   71.61545
_cell_angle_gamma  31.85638
_cell_volume       103.13394
_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 0.97034 0.97034 0.78266 1.00000
  In2 In 0.02966 0.02966 0.21734 1.00000
  Pt1 Pt 0.35397 0.35397 0.53623 1.00000
  Pt2 Pt 0.67669 0.67669 0.87500 1.00000
  Pt3 Pt 0.32331 0.32331 0.12500 1.00000
  Pt4 Pt 0.64603 0.64603 0.46377 1.00000
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