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PaHg2SbO6

Alexandria ALEX

Alex-ID: agm004953005 · Space group: R-3 (#148)

Basic Information

Formula
PaHg2SbO6
Alex-ID
agm004953005
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
154.71
ų
Cell a
5.8968
Å
Cell b
5.8968
Å
Cell c
6.1634
Å
α angle
61.42
°
β angle
61.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaHg2SbO6
Pa
1.00 · 10.0%
Hg
2.00 · 20.0%
Sb
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2070
eV/atom
Formation energy
-2.0212
eV/atom
Corrected total energy
-64.3040
eV
Raw total energy
-60.0903
eV

Electronic Structure

Indirect band gap
1.0154
eV
Direct band gap
1.1942
eV
DOS at Fermi level
-0.0177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_608_spg87

Decomposition

PaSbO5 HgO Hg

Computed at

2022-07-31 04:10:38.558217

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: agm004953005).

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 agm004953005
data_agm004953005
_cell_length_a     5.89685
_cell_length_b     5.89675
_cell_length_c     6.16341
_cell_angle_alpha  61.41968
_cell_angle_beta   61.41856
_cell_angle_gamma  59.99966
_cell_volume       154.71327
_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 0.81615 0.81616 0.55154 1.00000
  Hg1 Hg 0.57062 0.57059 0.28819 1.00000
  Hg2 Hg 0.06134 0.06137 0.81593 1.00000
  Sb1 Sb 0.31621 0.31621 0.05137 1.00000
  O1 O 0.57646 0.18039 0.30099 1.00000
  O2 O 0.18041 0.94210 0.30101 1.00000
  O3 O 0.94215 0.57642 0.30104 1.00000
  O4 O 0.45185 0.69001 0.80170 1.00000
  O5 O 0.68998 0.05647 0.80167 1.00000
  O6 O 0.05642 0.45187 0.80175 1.00000
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