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ZrH8PdPt2

Alexandria ALEX

Alex-ID: agm007407046 · Space group: C2/m (#12)

Basic Information

Formula
ZrH8PdPt2
Alex-ID
agm007407046
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.93
ų
Cell a
4.5847
Å
Cell b
3.9975
Å
Cell c
6.4937
Å
α angle
89.93
°
β angle
85.42
°
γ angle
115.57
°

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
0.1776
eV/atom
Formation energy
-0.1434
eV/atom
Corrected total energy
-53.5562
eV
Raw total energy
-53.5562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
2.5645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_26_spg147

Decomposition

H4Pd Zr4H15 ZrPt3 H2

Computed at

2024-02-08 05:47:54

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: agm007407046).

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 agm007407046
data_agm007407046
_cell_length_a     4.58471
_cell_length_b     3.99746
_cell_length_c     6.49366
_cell_angle_alpha  89.93469
_cell_angle_beta   85.42320
_cell_angle_gamma  115.57320
_cell_volume       106.92562
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.57641 0.28536 0.50343 1.00000
  H2 H 0.08898 0.54855 0.30532 1.00000
  H3 H 0.42359 0.71464 0.49657 1.00000
  H4 H 0.31001 0.15713 0.18317 1.00000
  H5 H 0.68999 0.84287 0.81683 1.00000
  H6 H 0.70535 0.85346 0.22448 1.00000
  H7 H 0.29465 0.14654 0.77552 1.00000
  H8 H 0.91102 0.45145 0.69468 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.69832 0.35155 0.25971 1.00000
  Pt2 Pt 0.30168 0.64845 0.74029 1.00000
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