Navigation

HEAS Data Platform · Materials Science Database

PaNiHgO5

Alexandria ALEX

Alex-ID: agm005065331 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
PaNiHgO5
Alex-ID
agm005065331
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
210.45
ų
Cell a
5.7871
Å
Cell b
5.7871
Å
Cell c
7.2656
Å
α angle
90.90
°
β angle
90.90
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaNiHgO5
Pa
2.00 · 12.5%
Ni
2.00 · 12.5%
Hg
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1835
eV/atom
Formation energy
-1.9938
eV/atom
Corrected total energy
-112.7706
eV
Raw total energy
-101.4197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
4.1500
Total magnetisation
2.0420
μB

Additional Information

Prototype ID

ABCD5_209_spg15

Decomposition

NiHgO2 HgO5 Pa2HgO6 Pa2NiO6

Computed at

2022-07-13 03:30:08.902257

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: agm005065331).

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 agm005065331
data_agm005065331
_cell_length_a     5.78712
_cell_length_b     5.78712
_cell_length_c     7.26562
_cell_angle_alpha  90.89649
_cell_angle_beta   90.89649
_cell_angle_gamma  120.08495
_cell_volume       210.44666
_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
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.34291 0.65709 0.25000 1.00000
  Ni2 Ni 0.65709 0.34291 0.75000 1.00000
  Hg1 Hg 0.64930 0.35070 0.25000 1.00000
  Hg2 Hg 0.35070 0.64930 0.75000 1.00000
  O1 O 0.12946 0.87054 0.25000 1.00000
  O2 O 0.87054 0.12946 0.75000 1.00000
  O3 O 0.06356 0.33852 0.14477 1.00000
  O4 O 0.93644 0.66148 0.85523 1.00000
  O5 O 0.66148 0.93644 0.35523 1.00000
  O6 O 0.33852 0.06356 0.64477 1.00000
  O7 O 0.76968 0.53862 0.52145 1.00000
  O8 O 0.23032 0.46138 0.47855 1.00000
  O9 O 0.46138 0.23032 0.97855 1.00000
  O10 O 0.53862 0.76968 0.02145 1.00000
Get direct link