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YH7(PdRh)2

Alexandria ALEX

Alex-ID: agm006435992 · Space group: Imm2 (#44)

Basic Information

Formula
YH7(PdRh)2
Alex-ID
agm006435992
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
110.91
ų
Cell a
7.8081
Å
Cell b
7.8081
Å
Cell c
7.8081
Å
α angle
152.26
°
β angle
149.89
°
γ angle
41.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YH7(PdRh)2
Y
1.00 · 8.3%
H
7.00 · 58.3%
Pd
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.3525
eV/atom
Corrected total energy
-58.4600
eV
Raw total energy
-58.4600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
3.4672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_152_spg44

Decomposition

YH6Rh YHPd3 HPd Rh

Computed at

2024-02-29 13:47:19.645240

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: agm006435992).

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 agm006435992
data_agm006435992
_cell_length_a     7.80813
_cell_length_b     7.80813
_cell_length_c     7.80813
_cell_angle_alpha  152.25607
_cell_angle_beta   149.89458
_cell_angle_gamma  41.39741
_cell_volume       110.91022
_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 0.99755 0.00000 0.99755 1.00000
  H1 H 0.09662 0.61751 0.47910 1.00000
  H2 H 0.30589 0.27363 0.03226 1.00000
  H3 H 0.41923 0.89586 0.52337 1.00000
  H4 H 0.86159 0.38249 0.47910 1.00000
  H5 H 0.75863 0.72637 0.03226 1.00000
  H6 H 0.62750 0.10414 0.52337 1.00000
  H7 H 0.32247 0.50000 0.82247 1.00000
  Pd1 Pd 0.26557 0.74261 0.52296 1.00000
  Pd2 Pd 0.78035 0.25739 0.52296 1.00000
  Rh1 Rh 0.63424 0.60209 0.03215 1.00000
  Rh2 Rh 0.43005 0.39791 0.03215 1.00000
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