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Al(H2Pd)4

Alexandria ALEX

Alex-ID: agm097694101 · Space group: C2/m (#12)

Basic Information

Formula
Al(H2Pd)4
Alex-ID
agm097694101
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.61
ų
Cell a
3.5896
Å
Cell b
6.4965
Å
Cell c
6.0828
Å
α angle
57.74
°
β angle
92.32
°
γ angle
94.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(H2Pd)4
Al
1.00 · 7.7%
H
8.00 · 61.5%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1790
eV/atom
Formation energy
-0.0838
eV/atom
Corrected total energy
-51.5240
eV
Raw total energy
-51.5240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_850_spg12

Decomposition

H4Pd AlPd2

Computed at

2025-04-30 09:57:03

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: agm097694101).

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 agm097694101
data_agm097694101
_cell_length_a     3.58956
_cell_length_b     6.49654
_cell_length_c     6.08277
_cell_angle_alpha  57.74127
_cell_angle_beta   92.31885
_cell_angle_gamma  94.34426
_cell_volume       119.60877
_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
  Al1 Al 0.42307 0.92308 0.92308 1.00000
  H1 H 0.91976 0.45867 0.26419 1.00000
  H2 H 0.42305 0.12994 0.50999 1.00000
  H3 H 0.32570 0.46206 0.92285 1.00000
  H4 H 0.42313 0.71620 0.33617 1.00000
  H5 H 0.92643 0.38747 0.58196 1.00000
  H6 H 0.92692 0.04574 0.26509 1.00000
  H7 H 0.91928 0.80042 0.58107 1.00000
  H8 H 0.52038 0.38413 0.92325 1.00000
  Pd1 Pd 0.96058 0.20918 0.92364 1.00000
  Pd2 Pd 0.92308 0.13154 0.50684 1.00000
  Pd3 Pd 0.92308 0.71461 0.33933 1.00000
  Pd4 Pd 0.88554 0.63697 0.92253 1.00000
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