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ZrH7Pd2Pt

Alexandria ALEX

Alex-ID: agm006759397 · Space group: I-4m2 (#119)

Basic Information

Formula
ZrH7Pd2Pt
Alex-ID
agm006759397
Elements
4
Sites
11
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
99.99
ų
Cell a
3.4993
Å
Cell b
3.4993
Å
Cell c
8.5236
Å
α angle
78.30
°
β angle
101.70
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrH7Pd2Pt
Zr
1.00 · 9.1%
H
7.00 · 63.6%
Pd
2.00 · 18.2%
Pt
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1364
eV/atom
Formation energy
-0.1933
eV/atom
Corrected total energy
-49.8262
eV
Raw total energy
-49.8262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_237_spg119

Decomposition

ZrH3Pd ZrPd2Pt H4Pd ZrPt3

Computed at

2025-05-27 06:21:27

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: agm006759397).

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 agm006759397
data_agm006759397
_cell_length_a     3.49926
_cell_length_b     3.49926
_cell_length_c     8.52364
_cell_angle_alpha  78.30102
_cell_angle_beta   101.69898
_cell_angle_gamma  90.04074
_cell_volume       99.99056
_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 0.49813 0.49813 0.50000 1.00000
  H1 H 0.40818 0.08659 0.31739 1.00000
  H2 H 0.99769 0.99769 0.50000 1.00000
  H3 H 0.08659 0.40818 0.68261 1.00000
  H4 H 0.26176 0.73913 0.02354 1.00000
  H5 H 0.90915 0.58877 0.31637 1.00000
  H6 H 0.73913 0.26176 0.97646 1.00000
  H7 H 0.58877 0.90915 0.68363 1.00000
  Pd1 Pd 0.10641 0.89030 0.71916 1.00000
  Pd2 Pd 0.89030 0.10641 0.28084 1.00000
  Pt1 Pt 0.25066 0.25066 0.00000 1.00000
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