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GaH8Pd2Se

Alexandria ALEX

Alex-ID: agm007606149 · Space group: P1 (#1)

Basic Information

Formula
GaH8Pd2Se
Alex-ID
agm007606149
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
153.17
ų
Cell a
2.7721
Å
Cell b
6.6200
Å
Cell c
8.5529
Å
α angle
95.00
°
β angle
90.76
°
γ angle
78.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaH8Pd2Se
Ga
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1360
eV/atom
Formation energy
-0.0531
eV/atom
Corrected total energy
-43.4605
eV
Raw total energy
-43.4605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2061_spg1

Decomposition

H3Se GaPd2 H2

Computed at

2024-02-10 17:38:56

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: agm007606149).

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 agm007606149
data_agm007606149
_cell_length_a     2.77207
_cell_length_b     6.61996
_cell_length_c     8.55288
_cell_angle_alpha  95.00455
_cell_angle_beta   90.76221
_cell_angle_gamma  78.42452
_cell_volume       153.17431
_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 0.83651 0.44669 0.92430 1.00000
  H1 H 0.57240 0.96832 0.83656 1.00000
  H2 H 0.38877 0.35343 0.50895 1.00000
  H3 H 0.80260 0.54174 0.21293 1.00000
  H4 H 0.35530 0.41317 0.43323 1.00000
  H5 H 0.45782 0.89504 0.45072 1.00000
  H6 H 0.99464 0.09528 0.64617 1.00000
  H7 H 0.96230 0.20342 0.16762 1.00000
  H8 H 0.49842 0.81561 0.38105 1.00000
  Pd1 Pd 0.44060 0.21709 0.73599 1.00000
  Pd2 Pd 0.38072 0.37460 0.17885 1.00000
  Se1 Se 0.64309 0.83803 0.98837 1.00000
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