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H4PdRh3

Alexandria ALEX

Alex-ID: agm007117487 · Space group: C2/m (#12)

Basic Information

Formula
H4PdRh3
Alex-ID
agm007117487
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
67.76
ų
Cell a
2.8845
Å
Cell b
6.3396
Å
Cell c
4.9646
Å
α angle
51.30
°
β angle
89.94
°
γ angle
76.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4PdRh3
H
4.00 · 50.0%
Pd
1.00 · 12.5%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-0.0329
eV/atom
Corrected total energy
-40.4693
eV
Raw total energy
-40.4693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
8.4540
Total magnetisation
1.0282
μB

Additional Information

Prototype ID

AB3C4_1875_spg1

Decomposition

HPd Rh H8Rh3

Computed at

2024-03-05 12:01:10.334531

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: agm007117487).

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 agm007117487
data_agm007117487
_cell_length_a     2.88450
_cell_length_b     6.33958
_cell_length_c     4.96459
_cell_angle_alpha  51.29567
_cell_angle_beta   89.94439
_cell_angle_gamma  76.80362
_cell_volume       67.76470
_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
  H1 H 0.14485 0.21171 0.43340 1.00000
  H2 H 0.37757 0.74492 0.15604 1.00000
  H3 H 0.62243 0.25508 0.84396 1.00000
  H4 H 0.85515 0.78829 0.56660 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.75006 0.00033 0.75202 1.00000
  Rh2 Rh 0.24994 0.99967 0.24798 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
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