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Yb(H6Pd)2

Alexandria ALEX

Alex-ID: agm078307983 · Space group: P1 (#1)

Basic Information

Formula
Yb(H6Pd)2
Alex-ID
agm078307983
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
126.47
ų
Cell a
4.8641
Å
Cell b
5.9293
Å
Cell c
5.1345
Å
α angle
77.52
°
β angle
105.13
°
γ angle
117.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb(H6Pd)2
Yb
1.00 · 6.7%
H
12.00 · 80.0%
Pd
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0928
eV/atom
Formation energy
-0.1379
eV/atom
Corrected total energy
-52.8573
eV
Raw total energy
-52.8573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
15.3645
Total magnetisation
0.2220
μB

Additional Information

Prototype ID

AB2C12_324_spg1

Decomposition

H4Pd YbH3Pd H2

Computed at

2025-06-14 10:15:14

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: agm078307983).

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 agm078307983
data_agm078307983
_cell_length_a     4.86409
_cell_length_b     5.92930
_cell_length_c     5.13447
_cell_angle_alpha  77.52388
_cell_angle_beta   105.12900
_cell_angle_gamma  117.07283
_cell_volume       126.46867
_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
  Yb1 Yb 0.70867 0.15702 0.95436 1.00000
  H1 H 0.68954 0.77340 0.90145 1.00000
  H2 H 0.23680 0.18174 0.03673 1.00000
  H3 H 0.01674 0.48620 0.67235 1.00000
  H4 H 0.04417 0.46863 0.24351 1.00000
  H5 H 0.00657 0.05726 0.43048 1.00000
  H6 H 0.24449 0.79541 0.97853 1.00000
  H7 H 0.55531 0.44435 0.62897 1.00000
  H8 H 0.67460 0.74699 0.06306 1.00000
  H9 H 0.87244 0.46534 0.23924 1.00000
  H10 H 0.14396 0.43911 0.74704 1.00000
  H11 H 0.18159 0.84738 0.83614 1.00000
  H12 H 0.57324 0.05458 0.43352 1.00000
  Pd1 Pd 0.38537 0.28134 0.34526 1.00000
  Pd2 Pd 0.66652 0.80124 0.48938 1.00000
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