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ZrAl(H4Pd)2

Alexandria ALEX

Alex-ID: agm007157702 · Space group: P-1 (#2)

Basic Information

Formula
ZrAl(H4Pd)2
Alex-ID
agm007157702
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
100.38
ų
Cell a
4.1408
Å
Cell b
4.3262
Å
Cell c
5.6214
Å
α angle
88.75
°
β angle
89.05
°
γ angle
94.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAl(H4Pd)2
Zr
1.00 · 8.3%
Al
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2479
eV/atom
Formation energy
-0.1265
eV/atom
Corrected total energy
-50.1147
eV
Raw total energy
-50.1147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_163_spg2

Decomposition

Zr4H15 AlPd2 H2

Computed at

2024-08-07 23:23:37.742403

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: agm007157702).

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 agm007157702
data_agm007157702
_cell_length_a     4.14084
_cell_length_b     4.32618
_cell_length_c     5.62142
_cell_angle_alpha  88.74597
_cell_angle_beta   89.05467
_cell_angle_gamma  94.27205
_cell_volume       100.38179
_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 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.04354 0.22273 0.55613 1.00000
  H2 H 0.26023 0.81492 0.79722 1.00000
  H3 H 0.95646 0.77727 0.44387 1.00000
  H4 H 0.66891 0.80409 0.82351 1.00000
  H5 H 0.33109 0.19591 0.17649 1.00000
  H6 H 0.56895 0.27619 0.79945 1.00000
  H7 H 0.43105 0.72381 0.20055 1.00000
  H8 H 0.73977 0.18508 0.20278 1.00000
  Pd1 Pd 0.91822 0.50403 0.74352 1.00000
  Pd2 Pd 0.08178 0.49597 0.25648 1.00000
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