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In2H2Pt3

Alexandria ALEX

Alex-ID: agm006249472 · Space group: P2_1/c (#14)

Basic Information

Formula
In2H2Pt3
Alex-ID
agm006249472
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
212.15
ų
Cell a
5.6037
Å
Cell b
5.5290
Å
Cell c
8.2348
Å
α angle
56.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2H2Pt3
In
4.00 · 28.6%
H
4.00 · 28.6%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-0.2588
eV/atom
Corrected total energy
-64.1883
eV
Raw total energy
-64.1883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
2.0224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_2386_spg14

Decomposition

H10Pt In2Pt3 InPt

Computed at

2024-02-19 18:39:36

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: agm006249472).

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 agm006249472
data_agm006249472
_cell_length_a     5.60368
_cell_length_b     5.52901
_cell_length_c     8.23483
_cell_angle_alpha  56.25252
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.14591
_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 0.91468 0.35859 0.38041 1.00000
  In2 In 0.41468 0.64141 0.11959 1.00000
  In3 In 0.08532 0.64141 0.61959 1.00000
  In4 In 0.58532 0.35859 0.88041 1.00000
  H1 H 0.05477 0.11997 0.08038 1.00000
  H2 H 0.55477 0.88003 0.41962 1.00000
  H3 H 0.94523 0.88003 0.91962 1.00000
  H4 H 0.44523 0.11997 0.58038 1.00000
  Pt1 Pt 0.31894 0.04910 0.22068 1.00000
  Pt2 Pt 0.81894 0.95090 0.27932 1.00000
  Pt3 Pt 0.68106 0.95090 0.77932 1.00000
  Pt4 Pt 0.18106 0.04910 0.72068 1.00000
  Pt5 Pt 0.00000 0.50000 0.00000 1.00000
  Pt6 Pt 0.50000 0.50000 0.50000 1.00000
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