Navigation

HEAS Data Platform · Materials Science Database

Pa(HgO2)3

Alexandria ALEX

Alex-ID: agm005992596 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Pa(HgO2)3
Alex-ID
agm005992596
Elements
3
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
318.03
ų
Cell a
3.6348
Å
Cell b
7.1702
Å
Cell c
12.2027
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(HgO2)3
Pa
2.00 · 10.0%
Hg
6.00 · 30.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1477
eV/atom
Formation energy
-1.6608
eV/atom
Corrected total energy
-113.8770
eV
Raw total energy
-105.4495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
12.7192
Total magnetisation
-0.0515
μB

Additional Information

Prototype ID

AB3C6_1422_spg58

Decomposition

HgO5 Pa2HgO6 HgO

Computed at

2023-10-12 09:17:27

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: agm005992596).

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 agm005992596
data_agm005992596
_cell_length_a     3.63481
_cell_length_b     7.17025
_cell_length_c     12.20267
_cell_angle_alpha  90.00389
_cell_angle_beta   89.99818
_cell_angle_gamma  90.00018
_cell_volume       318.03209
_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
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.49994 0.80679 0.73261 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50006 0.19321 0.26739 1.00000
  Hg4 Hg 0.99994 0.69323 0.23268 1.00000
  Hg5 Hg 0.00000 0.00000 0.50000 1.00000
  Hg6 Hg 0.00006 0.30677 0.76732 1.00000
  O1 O 0.50001 0.95772 0.89777 1.00000
  O2 O 0.49977 0.21383 0.45750 1.00000
  O3 O 0.50005 0.47768 0.18230 1.00000
  O4 O 0.49995 0.52232 0.81770 1.00000
  O5 O 0.50023 0.78617 0.54250 1.00000
  O6 O 0.49999 0.04228 0.10223 1.00000
  O7 O 0.00001 0.54226 0.39780 1.00000
  O8 O 0.99978 0.28613 0.95744 1.00000
  O9 O 0.00006 0.02232 0.68221 1.00000
  O10 O 0.99994 0.97768 0.31779 1.00000
  O11 O 0.00022 0.71387 0.04256 1.00000
  O12 O 0.99999 0.45774 0.60220 1.00000
Get direct link