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Ga2Pd2S

Alexandria ALEX

Alex-ID: agm003012129 · Space group: P4/mbm (#127)

Basic Information

Formula
Ga2Pd2S
Alex-ID
agm003012129
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
161.72
ų
Cell a
7.2067
Å
Cell b
7.2067
Å
Cell c
3.1138
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Pd2S
S
2.00 · 20.0%
Ga
4.00 · 40.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3710
eV/atom
Formation energy
-0.4110
eV/atom
Corrected total energy
-45.2533
eV
Raw total energy
-43.9264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

GaPd2 GaPd Ga2S3

Computed at

2017-07-27 05:04:05

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: agm003012129).

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 agm003012129
data_agm003012129
_cell_length_a     7.20671
_cell_length_b     7.20671
_cell_length_c     3.11377
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.71896
_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
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.15363 0.65363 0.50000 1.00000
  Ga2 Ga 0.65363 0.84637 0.50000 1.00000
  Ga3 Ga 0.84637 0.34637 0.50000 1.00000
  Ga4 Ga 0.34637 0.15363 0.50000 1.00000
  Pd1 Pd 0.35409 0.85409 0.00000 1.00000
  Pd2 Pd 0.85409 0.64591 0.00000 1.00000
  Pd3 Pd 0.64591 0.14591 0.00000 1.00000
  Pd4 Pd 0.14591 0.35409 0.00000 1.00000
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