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GaCuH6Pd

Alexandria ALEX

Alex-ID: agm007664783 · Space group: P1 (#1)

Basic Information

Formula
GaCuH6Pd
Alex-ID
agm007664783
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
94.21
ų
Cell a
4.7894
Å
Cell b
5.6014
Å
Cell c
5.9480
Å
α angle
123.85
°
β angle
126.95
°
γ angle
88.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCuH6Pd
Ga
1.00 · 11.1%
Cu
1.00 · 11.1%
H
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2490
eV/atom
Formation energy
0.0902
eV/atom
Corrected total energy
-31.0084
eV
Raw total energy
-31.0084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6759
eV
DOS at Fermi level
0.5287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_794_spg1

Decomposition

CuH4 GaPd H2

Computed at

2024-02-08 01:26:18

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: agm007664783).

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 agm007664783
data_agm007664783
_cell_length_a     4.78939
_cell_length_b     5.60141
_cell_length_c     5.94797
_cell_angle_alpha  123.84839
_cell_angle_beta   126.95041
_cell_angle_gamma  88.18916
_cell_volume       94.20836
_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
  Ga1 Ga 0.18379 0.21551 0.75836 1.00000
  Cu1 Cu 0.29667 0.50370 0.58882 1.00000
  H1 H 0.55623 0.46846 0.48099 1.00000
  H2 H 0.46537 0.92044 0.38885 1.00000
  H3 H 0.81877 0.52292 0.01145 1.00000
  H4 H 0.52076 0.85372 0.48715 1.00000
  H5 H 0.64132 0.88437 0.93173 1.00000
  H6 H 0.94307 0.48946 0.14668 1.00000
  Pd1 Pd 0.57382 0.14133 0.20614 1.00000
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