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ZrU(H3Pd)2

Alexandria ALEX

Alex-ID: agm007708575 · Space group: P-1 (#2)

Basic Information

Formula
ZrU(H3Pd)2
Alex-ID
agm007708575
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
195.40
ų
Cell a
6.1364
Å
Cell b
5.9625
Å
Cell c
6.8883
Å
α angle
108.56
°
β angle
111.67
°
γ angle
107.51
°

Composition

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

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
-0.3364
eV/atom
Corrected total energy
-106.0498
eV
Raw total energy
-106.0498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
12.9358
Total magnetisation
3.8839
μB

Additional Information

Prototype ID

ABC2D6_767_spg15

Decomposition

ZrH3Pd U4H15 ZrPd3 H4Pd

Computed at

2025-05-27 21:39:20

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: agm007708575).

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 agm007708575
data_agm007708575
_cell_length_a     6.13643
_cell_length_b     5.96248
_cell_length_c     6.88835
_cell_angle_alpha  108.56228
_cell_angle_beta   111.67168
_cell_angle_gamma  107.50750
_cell_volume       195.39654
_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
  Zr1 Zr 0.02363 0.47437 0.25557 1.00000
  Zr2 Zr 0.97637 0.52563 0.74443 1.00000
  U1 U 0.60472 0.88171 0.24801 1.00000
  U2 U 0.39528 0.11829 0.75199 1.00000
  H1 H 0.18162 0.66428 0.09949 1.00000
  H2 H 0.91075 0.29269 0.42567 1.00000
  H3 H 0.81838 0.33572 0.90051 1.00000
  H4 H 0.08925 0.70731 0.57433 1.00000
  H5 H 0.57987 0.20622 0.51756 1.00000
  H6 H 0.30811 0.90260 0.95179 1.00000
  H7 H 0.42013 0.79378 0.48244 1.00000
  H8 H 0.69189 0.09740 0.04821 1.00000
  H9 H 0.02363 0.85410 0.38329 1.00000
  H10 H 0.65502 0.47646 0.13443 1.00000
  H11 H 0.97637 0.14590 0.61671 1.00000
  H12 H 0.34498 0.52354 0.86557 1.00000
  Pd1 Pd 0.50654 0.60352 0.71102 1.00000
  Pd2 Pd 0.94935 0.04573 0.81915 1.00000
  Pd3 Pd 0.49346 0.39648 0.28898 1.00000
  Pd4 Pd 0.05065 0.95427 0.18085 1.00000
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