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HgH2Pd3

Alexandria ALEX

Alex-ID: agm005595038 · Space group: Cmc2_1 (#36)

Basic Information

Formula
HgH2Pd3
Alex-ID
agm005595038
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
149.16
ų
Cell a
5.0396
Å
Cell b
5.7506
Å
Cell c
5.7506
Å
α angle
116.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgH2Pd3
Hg
2.00 · 16.7%
H
4.00 · 33.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1678
eV/atom
Corrected total energy
-46.8510
eV
Raw total energy
-46.8510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
2.0317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_120_spg36

Decomposition

HgH2Pd3

Computed at

2023-07-09 22:24:57.704867

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: agm005595038).

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 agm005595038
data_agm005595038
_cell_length_a     5.03962
_cell_length_b     5.75059
_cell_length_c     5.75059
_cell_angle_alpha  116.49098
_cell_angle_beta   89.99996
_cell_angle_gamma  90.00006
_cell_volume       149.15831
_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
  Hg1 Hg 0.51479 0.35642 0.35642 1.00000
  Hg2 Hg 0.01479 0.64358 0.64358 1.00000
  H1 H 0.51642 0.69103 0.06165 1.00000
  H2 H 0.51642 0.06165 0.69103 1.00000
  H3 H 0.01642 0.30897 0.93835 1.00000
  H4 H 0.01642 0.93835 0.30897 1.00000
  Pd1 Pd 0.17466 0.62261 0.13179 1.00000
  Pd2 Pd 0.17466 0.13179 0.62261 1.00000
  Pd3 Pd 0.67466 0.37739 0.86821 1.00000
  Pd4 Pd 0.67466 0.86821 0.37739 1.00000
  Pd5 Pd 0.01505 0.12473 0.12473 1.00000
  Pd6 Pd 0.51505 0.87527 0.87527 1.00000
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