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In2H8Pt3

Alexandria ALEX

Alex-ID: agm007269677 · Space group: C2/m (#12)

Basic Information

Formula
In2H8Pt3
Alex-ID
agm007269677
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.29
ų
Cell a
5.0250
Å
Cell b
5.0250
Å
Cell c
9.1336
Å
α angle
64.80
°
β angle
64.80
°
γ angle
63.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2H8Pt3
In
2.00 · 15.4%
H
8.00 · 61.5%
Pt
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1149
eV/atom
Formation energy
-0.0655
eV/atom
Corrected total energy
-50.5723
eV
Raw total energy
-50.5723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2248
eV
DOS at Fermi level
2.1977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_878_spg12

Decomposition

H10Pt In2Pt3 InPt

Computed at

2024-02-09 08:55:00

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: agm007269677).

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 agm007269677
data_agm007269677
_cell_length_a     5.02498
_cell_length_b     5.02498
_cell_length_c     9.13360
_cell_angle_alpha  64.79902
_cell_angle_beta   64.79902
_cell_angle_gamma  63.20107
_cell_volume       178.28643
_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 0.66284 0.66284 0.68421 1.00000
  In2 In 0.33716 0.33716 0.31579 1.00000
  H1 H 0.64988 0.64988 0.97414 1.00000
  H2 H 0.35012 0.35012 0.02586 1.00000
  H3 H 0.15045 0.15045 0.95488 1.00000
  H4 H 0.84955 0.84955 0.04512 1.00000
  H5 H 0.14099 0.58905 0.63137 1.00000
  H6 H 0.58905 0.14099 0.63137 1.00000
  H7 H 0.41095 0.85901 0.36863 1.00000
  H8 H 0.85901 0.41095 0.36863 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.25077 0.74923 0.00000 1.00000
  Pt3 Pt 0.74923 0.25077 0.00000 1.00000
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