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ZrH8PdPt2

Alexandria ALEX

Alex-ID: agm007157773 · Space group: P-1 (#2)

Basic Information

Formula
ZrH8PdPt2
Alex-ID
agm007157773
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
102.95
ų
Cell a
4.4084
Å
Cell b
4.4187
Å
Cell c
6.6233
Å
α angle
69.60
°
β angle
69.92
°
γ angle
60.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrH8PdPt2
Zr
1.00 · 8.3%
H
8.00 · 66.7%
Pd
1.00 · 8.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2164
eV/atom
Formation energy
-0.1045
eV/atom
Corrected total energy
-53.0895
eV
Raw total energy
-53.0895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1258
eV
DOS at Fermi level
1.9118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_35_spg2

Decomposition

H4Pd Zr4H15 ZrPt3 H2

Computed at

2025-05-27 09:28:57

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: agm007157773).

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 agm007157773
data_agm007157773
_cell_length_a     4.40842
_cell_length_b     4.41875
_cell_length_c     6.62328
_cell_angle_alpha  69.60046
_cell_angle_beta   69.92237
_cell_angle_gamma  60.56471
_cell_volume       102.95326
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.13868 0.17188 0.51386 1.00000
  H2 H 0.66346 0.28254 0.18739 1.00000
  H3 H 0.86132 0.82812 0.48614 1.00000
  H4 H 0.88012 0.64355 0.19071 1.00000
  H5 H 0.11988 0.35645 0.80929 1.00000
  H6 H 0.28528 0.88259 0.18306 1.00000
  H7 H 0.71472 0.11741 0.81694 1.00000
  H8 H 0.33654 0.71746 0.81261 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.26099 0.24873 0.24924 1.00000
  Pt2 Pt 0.73901 0.75127 0.75076 1.00000
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