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HgPdO3

Alexandria ALEX

Alex-ID: agm005754444 · Space group: P2_1/c (#14)

Basic Information

Formula
HgPdO3
Alex-ID
agm005754444
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
249.51
ų
Cell a
5.3238
Å
Cell b
7.0684
Å
Cell c
6.9837
Å
α angle
108.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgPdO3
Hg
4.00 · 20.0%
Pd
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.6880
eV/atom
Corrected total energy
-95.4734
eV
Raw total energy
-87.0459
eV

Electronic Structure

Indirect band gap
0.1440
eV
Direct band gap
0.1939
eV
DOS at Fermi level
3.0829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5280_spg14

Decomposition

Hg(PdO2)3 HgO5 HgO

Computed at

2023-07-05 06:05:10.735971

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: agm005754444).

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 agm005754444
data_agm005754444
_cell_length_a     5.32375
_cell_length_b     7.06845
_cell_length_c     6.98370
_cell_angle_alpha  108.29754
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.51364
_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 0.76529 0.60355 0.59217 1.00000
  Hg2 Hg 0.23471 0.39645 0.40783 1.00000
  Hg3 Hg 0.26529 0.89645 0.40783 1.00000
  Hg4 Hg 0.73471 0.10355 0.59217 1.00000
  Pd1 Pd 0.25742 0.39109 0.91698 1.00000
  Pd2 Pd 0.74258 0.60891 0.08302 1.00000
  Pd3 Pd 0.75742 0.10891 0.08302 1.00000
  Pd4 Pd 0.24258 0.89109 0.91698 1.00000
  O1 O 0.05569 0.63555 0.91197 1.00000
  O2 O 0.94431 0.36445 0.08803 1.00000
  O3 O 0.55569 0.86445 0.08803 1.00000
  O4 O 0.44431 0.13555 0.91197 1.00000
  O5 O 0.59232 0.45507 0.81096 1.00000
  O6 O 0.40768 0.54493 0.18904 1.00000
  O7 O 0.09232 0.04493 0.18904 1.00000
  O8 O 0.90768 0.95507 0.81096 1.00000
  O9 O 0.14108 0.24878 0.63430 1.00000
  O10 O 0.85892 0.75122 0.36570 1.00000
  O11 O 0.64108 0.25122 0.36570 1.00000
  O12 O 0.35892 0.74878 0.63430 1.00000
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