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HgP2IO8

Alexandria ALEX

Alex-ID: agm004875254 · Space group: C2/m (#12)

Basic Information

Formula
HgP2IO8
Alex-ID
agm004875254
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.79
ų
Cell a
5.4806
Å
Cell b
6.3914
Å
Cell c
6.4798
Å
α angle
57.16
°
β angle
64.98
°
γ angle
64.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgP2IO8
Hg
1.00 · 8.3%
P
2.00 · 16.7%
I
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1365
eV/atom
Formation energy
-1.6890
eV/atom
Corrected total energy
-72.6639
eV
Raw total energy
-67.0456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0341
eV
DOS at Fermi level
4.4564
Total magnetisation
0.1748
μB

Additional Information

Prototype ID

ABC2D8_514_spg12

Decomposition

Hg(PO3)2 Hg2P2O7 PIO5 HgI2

Computed at

2023-01-05 05:27:44.515033

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: agm004875254).

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 agm004875254
data_agm004875254
_cell_length_a     5.48058
_cell_length_b     6.39143
_cell_length_c     6.47980
_cell_angle_alpha  57.16347
_cell_angle_beta   64.98236
_cell_angle_gamma  64.61210
_cell_volume       166.78574
_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 0.50000 0.50000 0.50000 1.00000
  P1 P 0.30077 0.24402 0.15444 1.00000
  P2 P 0.69923 0.75598 0.84556 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.85160 0.61981 0.67699 1.00000
  O2 O 0.65728 0.55788 0.12756 1.00000
  O3 O 0.14840 0.38019 0.32301 1.00000
  O4 O 0.34272 0.44212 0.87244 1.00000
  O5 O 0.58960 0.05281 0.22198 1.00000
  O6 O 0.41040 0.94719 0.77802 1.00000
  O7 O 0.13562 0.05281 0.22198 1.00000
  O8 O 0.86438 0.94719 0.77802 1.00000
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