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ZrHPd3

Alexandria ALEX

Alex-ID: agm005752047 · Space group: Immm (#71)

Basic Information

Formula
ZrHPd3
Alex-ID
agm005752047
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
137.81
ų
Cell a
5.8630
Å
Cell b
5.7396
Å
Cell c
5.7963
Å
α angle
119.67
°
β angle
120.38
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrHPd3
Zr
2.00 · 20.0%
H
2.00 · 20.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1330
eV/atom
Formation energy
-0.5188
eV/atom
Corrected total energy
-59.9210
eV
Raw total energy
-59.9210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
4.3163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_202_spg46

Decomposition

ZrH3Pd H4Pd ZrPd3

Computed at

2023-07-04 05:18:24.400586

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: agm005752047).

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 agm005752047
data_agm005752047
_cell_length_a     5.86296
_cell_length_b     5.73964
_cell_length_c     5.79628
_cell_angle_alpha  119.66681
_cell_angle_beta   120.37565
_cell_angle_gamma  90.01537
_cell_volume       137.81029
_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 0.14889 0.95570 0.74766 1.00000
  Zr2 Zr 0.62230 0.42983 0.69331 1.00000
  H1 H 0.88557 0.19291 0.22069 1.00000
  H2 H 0.88553 0.69280 0.22050 1.00000
  Pd1 Pd 0.63259 0.44333 0.22023 1.00000
  Pd2 Pd 0.13861 0.94217 0.22069 1.00000
  Pd3 Pd 0.63288 0.94207 0.22070 1.00000
  Pd4 Pd 0.63471 0.94203 0.71870 1.00000
  Pd5 Pd 0.13650 0.44347 0.72223 1.00000
  Pd6 Pd 0.13832 0.44343 0.22022 1.00000
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