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YH8PdRh2

Alexandria ALEX

Alex-ID: agm007269342 · Space group: P-1 (#2)

Basic Information

Formula
YH8PdRh2
Alex-ID
agm007269342
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
103.03
ų
Cell a
4.6276
Å
Cell b
4.8100
Å
Cell c
5.9886
Å
α angle
65.05
°
β angle
89.29
°
γ angle
61.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YH8PdRh2
Y
1.00 · 8.3%
H
8.00 · 66.7%
Pd
1.00 · 8.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
-0.3017
eV/atom
Corrected total energy
-55.8969
eV
Raw total energy
-55.8969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_308_spg12

Decomposition

YH6Rh H8Rh3 HPd Rh

Computed at

2024-03-16 07:12:08.456422

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: agm007269342).

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 agm007269342
data_agm007269342
_cell_length_a     4.62763
_cell_length_b     4.80999
_cell_length_c     5.98855
_cell_angle_alpha  65.04863
_cell_angle_beta   89.29224
_cell_angle_gamma  61.37718
_cell_volume       103.02890
_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
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  H1 H 0.92012 0.40639 0.43022 1.00000
  H2 H 0.64828 0.22073 0.13138 1.00000
  H3 H 0.11054 0.24291 0.11725 1.00000
  H4 H 0.07988 0.59361 0.56978 1.00000
  H5 H 0.35172 0.77927 0.86862 1.00000
  H6 H 0.88946 0.75709 0.88275 1.00000
  H7 H 0.60169 0.35017 0.71080 1.00000
  H8 H 0.39831 0.64983 0.28920 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.28579 0.45005 0.85153 1.00000
  Rh2 Rh 0.71421 0.54995 0.14847 1.00000
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