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Al2CuH8Pd

Alexandria ALEX

Alex-ID: agm007186936 · Space group: P-1 (#2)

Basic Information

Formula
Al2CuH8Pd
Alex-ID
agm007186936
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
103.90
ų
Cell a
3.6952
Å
Cell b
4.6217
Å
Cell c
6.5805
Å
α angle
103.97
°
β angle
74.25
°
γ angle
101.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CuH8Pd
Al
2.00 · 16.7%
Cu
1.00 · 8.3%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2589
eV/atom
Formation energy
0.0517
eV/atom
Corrected total energy
-42.1413
eV
Raw total energy
-42.1413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1466_spg2

Decomposition

AlH9 AlPd AlCu3 CuH4

Computed at

2024-01-28 09:27:48.693541

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: agm007186936).

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 agm007186936
data_agm007186936
_cell_length_a     3.69525
_cell_length_b     4.62171
_cell_length_c     6.58048
_cell_angle_alpha  103.96639
_cell_angle_beta   74.24631
_cell_angle_gamma  101.42852
_cell_volume       103.90126
_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 0.58591 0.29967 0.60354 1.00000
  Al2 Al 0.41409 0.70033 0.39646 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.73095 0.07358 0.35861 1.00000
  H2 H 0.76216 0.71871 0.82718 1.00000
  H3 H 0.26905 0.92642 0.64139 1.00000
  H4 H 0.18267 0.37881 0.54814 1.00000
  H5 H 0.81733 0.62119 0.45186 1.00000
  H6 H 0.19694 0.76149 0.09962 1.00000
  H7 H 0.80306 0.23851 0.90038 1.00000
  H8 H 0.23784 0.28129 0.17282 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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