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HoU(H3Pd)2

Alexandria ALEX

Alex-ID: agm007802007 · Space group: P-1 (#2)

Basic Information

Formula
HoU(H3Pd)2
Alex-ID
agm007802007
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
218.51
ų
Cell a
6.1687
Å
Cell b
7.2768
Å
Cell c
6.2308
Å
α angle
97.14
°
β angle
103.97
°
γ angle
122.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoU(H3Pd)2
Ho
2.00 · 10.0%
U
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1355
eV/atom
Formation energy
-0.3832
eV/atom
Corrected total energy
-99.0459
eV
Raw total energy
-99.0459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
15.1218
Total magnetisation
5.1804
μB

Additional Information

Prototype ID

ABC2D6_568_spg15

Decomposition

Ho3H2Pd9 HoH4Pd3 HoH3 U4H15

Computed at

2025-05-27 20:37:43

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: agm007802007).

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 agm007802007
data_agm007802007
_cell_length_a     6.16870
_cell_length_b     7.27679
_cell_length_c     6.23076
_cell_angle_alpha  97.14099
_cell_angle_beta   103.96763
_cell_angle_gamma  122.19982
_cell_volume       218.50706
_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 0.61723 0.74098 0.87375 1.00000
  Ho2 Ho 0.38276 0.25903 0.12624 1.00000
  U1 U 0.15503 0.72881 0.32835 1.00000
  U2 U 0.84500 0.27120 0.67164 1.00000
  H1 H 0.07579 0.88204 0.05324 1.00000
  H2 H 0.71579 0.60851 0.15989 1.00000
  H3 H 0.92422 0.11798 0.94676 1.00000
  H4 H 0.28421 0.39149 0.84010 1.00000
  H5 H 0.38757 0.05426 0.78604 1.00000
  H6 H 0.26461 0.46631 0.31180 1.00000
  H7 H 0.61243 0.94573 0.21394 1.00000
  H8 H 0.73541 0.53368 0.68828 1.00000
  H9 H 0.19087 0.61642 0.66202 1.00000
  H10 H 0.57331 0.88961 0.59101 1.00000
  H11 H 0.80912 0.38358 0.33797 1.00000
  H12 H 0.42668 0.11039 0.40897 1.00000
  Pd1 Pd 0.27417 0.18379 0.60826 1.00000
  Pd2 Pd 0.92190 0.21344 0.22610 1.00000
  Pd3 Pd 0.72583 0.81622 0.39175 1.00000
  Pd4 Pd 0.07809 0.78655 0.77390 1.00000
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