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InH5PtRh

Alexandria ALEX

Alex-ID: agm006809136 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
InH5PtRh
Alex-ID
agm006809136
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
149.10
ų
Cell a
5.5549
Å
Cell b
5.5549
Å
Cell c
5.6294
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InH5PtRh
In
2.00 · 12.5%
H
10.00 · 62.5%
Pt
2.00 · 12.5%
Rh
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2136
eV/atom
Formation energy
0.0445
eV/atom
Corrected total energy
-64.1032
eV
Raw total energy
-64.1032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_209_spg15

Decomposition

In2Pt3 H10Pt In(H4Rh)2 H8Rh3

Computed at

2024-01-27 20:49:49.642429

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: agm006809136).

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 agm006809136
data_agm006809136
_cell_length_a     5.55490
_cell_length_b     5.55490
_cell_length_c     5.62937
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.87053
_cell_volume       149.09614
_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 0.25530 0.74470 0.25000 1.00000
  In2 In 0.74470 0.25530 0.75000 1.00000
  H1 H 0.88068 0.11932 0.25000 1.00000
  H2 H 0.11932 0.88068 0.75000 1.00000
  H3 H 0.76356 0.63345 0.06785 1.00000
  H4 H 0.23644 0.36655 0.93215 1.00000
  H5 H 0.36655 0.23644 0.43215 1.00000
  H6 H 0.63345 0.76356 0.56785 1.00000
  H7 H 0.76356 0.63345 0.43215 1.00000
  H8 H 0.23644 0.36655 0.56785 1.00000
  H9 H 0.36655 0.23644 0.06785 1.00000
  H10 H 0.63345 0.76356 0.93215 1.00000
  Pt1 Pt 0.67331 0.32669 0.25000 1.00000
  Pt2 Pt 0.32669 0.67331 0.75000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
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