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HoCu2H6Pd

Alexandria ALEX

Alex-ID: agm007693670 · Space group: P-1 (#2)

Basic Information

Formula
HoCu2H6Pd
Alex-ID
agm007693670
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
98.41
ų
Cell a
3.9990
Å
Cell b
4.9206
Å
Cell c
5.6555
Å
α angle
83.54
°
β angle
110.30
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCu2H6Pd
Ho
1.00 · 10.0%
Cu
2.00 · 20.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2185
eV/atom
Formation energy
-0.1200
eV/atom
Corrected total energy
-38.7297
eV
Raw total energy
-38.7297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_474_spg2

Decomposition

HoH4Pd3 HoH11 HoH3 Cu

Computed at

2024-10-21 23:40:32.944526

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: agm007693670).

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 agm007693670
data_agm007693670
_cell_length_a     3.99904
_cell_length_b     4.92059
_cell_length_c     5.65548
_cell_angle_alpha  83.54141
_cell_angle_beta   110.29573
_cell_angle_gamma  109.46772
_cell_volume       98.40939
_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
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.64458 0.37893 0.91189 1.00000
  Cu2 Cu 0.35542 0.62107 0.08811 1.00000
  H1 H 0.50070 0.31131 0.61696 1.00000
  H2 H 0.98861 0.28599 0.14853 1.00000
  H3 H 0.99005 0.00234 0.42609 1.00000
  H4 H 0.49930 0.68869 0.38304 1.00000
  H5 H 0.01139 0.71401 0.85147 1.00000
  H6 H 0.00995 0.99766 0.57391 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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