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ZnGa(H4Pd)2

Alexandria ALEX

Alex-ID: agm007476961 · Space group: P1 (#1)

Basic Information

Formula
ZnGa(H4Pd)2
Alex-ID
agm007476961
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
112.45
ų
Cell a
4.3654
Å
Cell b
4.9324
Å
Cell c
6.5780
Å
α angle
73.61
°
β angle
72.68
°
γ angle
57.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnGa(H4Pd)2
Zn
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1848
eV/atom
Formation energy
-0.0171
eV/atom
Corrected total energy
-40.8159
eV
Raw total energy
-40.8159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2074_spg1

Decomposition

ZnPd GaPd H2

Computed at

2024-02-09 00:27:13

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: agm007476961).

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 agm007476961
data_agm007476961
_cell_length_a     4.36542
_cell_length_b     4.93240
_cell_length_c     6.57800
_cell_angle_alpha  73.61198
_cell_angle_beta   72.68340
_cell_angle_gamma  57.27018
_cell_volume       112.44616
_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
  Zn1 Zn 0.76491 0.43536 0.37207 1.00000
  Ga1 Ga 0.74438 0.81847 0.94160 1.00000
  H1 H 0.51465 0.98266 0.50795 1.00000
  H2 H 0.17105 0.48131 0.36065 1.00000
  H3 H 0.33410 0.04356 0.59070 1.00000
  H4 H 0.56251 0.38353 0.64335 1.00000
  H5 H 0.14619 0.12762 0.99079 1.00000
  H6 H 0.03800 0.01032 0.36240 1.00000
  H7 H 0.92217 0.61542 0.72383 1.00000
  H8 H 0.34747 0.50366 0.00128 1.00000
  Pd1 Pd 0.79818 0.31442 0.83430 1.00000
  Pd2 Pd 0.15640 0.78367 0.17108 1.00000
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