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H3Pd4

Alexandria ALEX

Alex-ID: agm007248075 · Space group: Fmmm (#69)

Basic Information

Formula
H3Pd4
Alex-ID
agm007248075
Elements
2
Sites
7
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
73.87
ų
Cell a
4.4393
Å
Cell b
4.4393
Å
Cell c
4.9894
Å
α angle
61.02
°
β angle
61.02
°
γ angle
84.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H3Pd4
H
3.00 · 42.9%
Pd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-0.0539
eV/atom
Corrected total energy
-30.8675
eV
Raw total energy
-30.8675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_2073_spg2

Decomposition

HPd Pd

Computed at

2024-03-05 10:09:56.218530

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: agm007248075).

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 agm007248075
data_agm007248075
_cell_length_a     4.43931
_cell_length_b     4.43931
_cell_length_c     4.98941
_cell_angle_alpha  61.01721
_cell_angle_beta   61.01721
_cell_angle_gamma  84.86781
_cell_volume       73.87296
_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 0.00000 0.00000 0.00000 1.00000
  H2 H 0.37034 0.37034 0.25819 1.00000
  H3 H 0.62966 0.62966 0.74181 1.00000
  Pd1 Pd 0.74264 0.74264 0.00065 1.00000
  Pd2 Pd 0.25736 0.25736 0.99935 1.00000
  Pd3 Pd 0.00000 0.50000 0.50000 1.00000
  Pd4 Pd 0.50000 0.00000 0.50000 1.00000
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