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YCu2H8Pd

Alexandria ALEX

Alex-ID: agm007269316 · Space group: C2/m (#12)

Basic Information

Formula
YCu2H8Pd
Alex-ID
agm007269316
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.31
ų
Cell a
4.2809
Å
Cell b
5.8606
Å
Cell c
5.8993
Å
α angle
100.45
°
β angle
111.41
°
γ angle
111.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCu2H8Pd
Y
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1539
eV/atom
Formation energy
-0.1286
eV/atom
Corrected total energy
-47.4367
eV
Raw total energy
-47.4367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_460_spg2

Decomposition

YH4Pd3 CuH4 YH3 Cu

Computed at

2025-05-27 22:07:12

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: agm007269316).

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 agm007269316
data_agm007269316
_cell_length_a     4.28091
_cell_length_b     5.86060
_cell_length_c     5.89934
_cell_angle_alpha  100.45330
_cell_angle_beta   111.40614
_cell_angle_gamma  111.58271
_cell_volume       119.31293
_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 0.50000 0.50000 1.00000
  Cu1 Cu 0.15316 0.42770 0.88053 1.00000
  Cu2 Cu 0.84684 0.57230 0.11947 1.00000
  H1 H 0.42617 0.29423 0.04798 1.00000
  H2 H 0.08700 0.70569 0.95456 1.00000
  H3 H 0.18533 0.05845 0.31861 1.00000
  H4 H 0.57383 0.70577 0.95202 1.00000
  H5 H 0.91300 0.29431 0.04544 1.00000
  H6 H 0.81467 0.94155 0.68139 1.00000
  H7 H 0.95454 0.34018 0.56848 1.00000
  H8 H 0.04546 0.65982 0.43152 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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