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InH4PdRh2

Alexandria ALEX

Alex-ID: agm007493732 · Space group: P1 (#1)

Basic Information

Formula
InH4PdRh2
Alex-ID
agm007493732
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
81.63
ų
Cell a
4.3504
Å
Cell b
4.8885
Å
Cell c
4.7575
Å
α angle
107.43
°
β angle
104.69
°
γ angle
111.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InH4PdRh2
In
1.00 · 12.5%
H
4.00 · 50.0%
Pd
1.00 · 12.5%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-0.1464
eV/atom
Corrected total energy
-36.7956
eV
Raw total energy
-36.7956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_469_spg23

Decomposition

H8Rh3 In(H4Rh)2 InHPd3 InRh

Computed at

2024-03-05 11:43:08.169149

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: agm007493732).

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 agm007493732
data_agm007493732
_cell_length_a     4.35042
_cell_length_b     4.88852
_cell_length_c     4.75752
_cell_angle_alpha  107.43284
_cell_angle_beta   104.69190
_cell_angle_gamma  111.84524
_cell_volume       81.63063
_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 0.95533 0.48730 0.94435 1.00000
  H1 H 0.49955 0.89053 0.79173 1.00000
  H2 H 0.82945 0.74821 0.50318 1.00000
  H3 H 0.52038 0.23851 0.27255 1.00000
  H4 H 0.21578 0.13059 0.51432 1.00000
  Pd1 Pd 0.72686 0.92453 0.21553 1.00000
  Rh1 Rh 0.41900 0.51287 0.51356 1.00000
  Rh2 Rh 0.22070 0.06747 0.85773 1.00000
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