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In3H4Pt9

Alexandria ALEX

Alex-ID: agm006364264 · Space group: R-3m (#166)

Basic Information

Formula
In3H4Pt9
Alex-ID
agm006364264
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
224.70
ų
Cell a
8.5527
Å
Cell b
8.5527
Å
Cell c
8.5527
Å
α angle
39.19
°
β angle
39.19
°
γ angle
39.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3H4Pt9
In
3.00 · 18.8%
H
4.00 · 25.0%
Pt
9.00 · 56.3%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-0.1762
eV/atom
Corrected total energy
-78.8787
eV
Raw total energy
-78.8787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C9_65_spg166

Decomposition

In2HPt6 H3Pt In2Pt3

Computed at

2024-02-24 11:29:33

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: agm006364264).

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 agm006364264
data_agm006364264
_cell_length_a     8.55266
_cell_length_b     8.55266
_cell_length_c     8.55266
_cell_angle_alpha  39.18727
_cell_angle_beta   39.18727
_cell_angle_gamma  39.18727
_cell_volume       224.70172
_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 0.56940 0.56940 0.56940 1.00000
  In2 In 0.43060 0.43060 0.43060 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.13278 0.13278 0.13278 1.00000
  H2 H 0.79490 0.79490 0.79490 1.00000
  H3 H 0.86722 0.86722 0.86722 1.00000
  H4 H 0.20510 0.20510 0.20510 1.00000
  Pt1 Pt 0.06325 0.06325 0.56472 1.00000
  Pt2 Pt 0.06325 0.56472 0.06325 1.00000
  Pt3 Pt 0.56472 0.06325 0.06325 1.00000
  Pt4 Pt 0.93675 0.93675 0.43528 1.00000
  Pt5 Pt 0.93675 0.43528 0.93675 1.00000
  Pt6 Pt 0.43528 0.93675 0.93675 1.00000
  Pt7 Pt 0.50000 0.00000 0.50000 1.00000
  Pt8 Pt 0.50000 0.50000 0.00000 1.00000
  Pt9 Pt 0.00000 0.50000 0.50000 1.00000
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