Navigation

HEAS Data Platform · Materials Science Database

PaHg2IO8

Alexandria ALEX

Alex-ID: agm004889575 · Space group: P-1 (#2)

Basic Information

Formula
PaHg2IO8
Alex-ID
agm004889575
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
192.43
ų
Cell a
5.3558
Å
Cell b
5.3672
Å
Cell c
6.7859
Å
α angle
84.93
°
β angle
85.86
°
γ angle
96.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaHg2IO8
Pa
1.00 · 8.3%
Hg
2.00 · 16.7%
I
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
-1.5926
eV/atom
Corrected total energy
-70.5477
eV
Raw total energy
-64.9294
eV

Electronic Structure

Indirect band gap
1.2814
eV
Direct band gap
1.2814
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

Hg(IO3)2 Pa2HgO6 HgO5 HgO

Computed at

2023-01-03 06:34:02.910074

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: agm004889575).

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 agm004889575
data_agm004889575
_cell_length_a     5.35585
_cell_length_b     5.36723
_cell_length_c     6.78591
_cell_angle_alpha  84.93134
_cell_angle_beta   85.86138
_cell_angle_gamma  96.40313
_cell_volume       192.42918
_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 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.47758 0.47645 0.75812 1.00000
  Hg2 Hg 0.52242 0.52355 0.24188 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.13530 0.81651 0.21590 1.00000
  O2 O 0.71552 0.75161 0.00156 1.00000
  O3 O 0.83929 0.15845 0.21089 1.00000
  O4 O 0.86470 0.18349 0.78410 1.00000
  O5 O 0.28448 0.24839 0.99844 1.00000
  O6 O 0.16071 0.84155 0.78911 1.00000
  O7 O 0.70274 0.72357 0.54085 1.00000
  O8 O 0.29726 0.27643 0.45915 1.00000
Get direct link