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H4Pd

Alexandria ALEX

Alex-ID: agm074451090 · Space group: P1 (#1)

Basic Information

Formula
H4Pd
Alex-ID
agm074451090
Elements
2
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
176.14
ų
Cell a
2.7638
Å
Cell b
8.0742
Å
Cell c
10.1712
Å
α angle
52.09
°
β angle
94.75
°
γ angle
100.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4Pd
H
12.00 · 80.0%
Pd
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-0.0125
eV/atom
Corrected total energy
-54.6433
eV
Raw total energy
-54.6433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
1.2434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_2694_spg1

Decomposition

H4Pd

Computed at

2025-06-15 11:34:04

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: agm074451090).

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 agm074451090
data_agm074451090
_cell_length_a     2.76376
_cell_length_b     8.07420
_cell_length_c     10.17118
_cell_angle_alpha  52.08768
_cell_angle_beta   94.75283
_cell_angle_gamma  100.20437
_cell_volume       176.13837
_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
  H1 H 0.10077 0.65994 0.16578 1.00000
  H2 H 0.25113 0.57892 0.23195 1.00000
  H3 H 0.89854 0.21380 0.58682 1.00000
  H4 H 0.02880 0.30739 0.87999 1.00000
  H5 H 0.61928 0.91405 0.26283 1.00000
  H6 H 0.82009 0.97881 0.27502 1.00000
  H7 H 0.67386 0.72167 0.66511 1.00000
  H8 H 0.31810 0.08520 0.51877 1.00000
  H9 H 0.41626 0.09967 0.85081 1.00000
  H10 H 0.60921 0.43588 0.94732 1.00000
  H11 H 0.25358 0.79965 0.80112 1.00000
  H12 H 0.51181 0.42259 0.61526 1.00000
  Pd1 Pd 0.79145 0.95987 0.64995 1.00000
  Pd2 Pd 0.96401 0.26107 0.73304 1.00000
  Pd3 Pd 0.13607 0.56148 0.81622 1.00000
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