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PaNiHgO6

Alexandria ALEX

Alex-ID: agm005100707 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
PaNiHgO6
Alex-ID
agm005100707
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
118.18
ų
Cell a
4.7731
Å
Cell b
5.3470
Å
Cell c
5.3470
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaNiHgO6
Pa
1.00 · 11.1%
Ni
1.00 · 11.1%
Hg
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2890
eV/atom
Formation energy
-1.7105
eV/atom
Corrected total energy
-60.7870
eV
Raw total energy
-54.4093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5371
Total magnetisation
2.7661
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

NiHgO2 HgO5 Pa2HgO6 Pa2NiO6

Computed at

2022-08-09 17:50:09.361480

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: agm005100707).

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 agm005100707
data_agm005100707
_cell_length_a     4.77314
_cell_length_b     5.34700
_cell_length_c     5.34700
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       118.18303
_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 0.33333 0.66667 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.66667 0.33333 1.00000
  O1 O 0.74059 0.67677 0.68407 1.00000
  O2 O 0.74059 0.31593 0.99270 1.00000
  O3 O 0.74059 0.00730 0.32323 1.00000
  O4 O 0.25941 0.31593 0.32323 1.00000
  O5 O 0.25941 0.67677 0.99270 1.00000
  O6 O 0.25941 0.00730 0.68407 1.00000
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