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Ga(HgPd3)2

Alexandria ALEX

Alex-ID: agm003489873 · Space group: Immm (#71)

Basic Information

Formula
Ga(HgPd3)2
Alex-ID
agm003489873
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
156.10
ų
Cell a
2.9130
Å
Cell b
7.6754
Å
Cell c
8.0900
Å
α angle
118.32
°
β angle
100.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(HgPd3)2
Ga
1.00 · 11.1%
Hg
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1318
eV/atom
Formation energy
-0.1676
eV/atom
Corrected total energy
-36.4170
eV
Raw total energy
-36.4170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_657_spg71

Decomposition

Hg3Pd5 HgPd2 Ga5Pd13

Computed at

2022-02-24 16:24:59.271939

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: agm003489873).

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 agm003489873
data_agm003489873
_cell_length_a     2.91298
_cell_length_b     7.67543
_cell_length_c     8.08999
_cell_angle_alpha  118.31887
_cell_angle_beta   100.00360
_cell_angle_gamma  90.00000
_cell_volume       156.10110
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.65521 0.65821 0.31642 1.00000
  Hg2 Hg 0.34479 0.34179 0.68358 1.00000
  Pd1 Pd 0.16379 0.34676 0.33249 1.00000
  Pd2 Pd 0.83621 0.01427 0.66751 1.00000
  Pd3 Pd 0.83621 0.65324 0.66751 1.00000
  Pd4 Pd 0.50000 0.27255 0.00000 1.00000
  Pd5 Pd 0.16379 0.98573 0.33249 1.00000
  Pd6 Pd 0.50000 0.72745 1.00000 1.00000
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