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Hg4SbHO6

Alexandria ALEX

Alex-ID: agm005286653 · Space group: P1 (#1)

Basic Information

Formula
Hg4SbHO6
Alex-ID
agm005286653
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
199.34
ų
Cell a
4.9766
Å
Cell b
4.9985
Å
Cell c
8.6802
Å
α angle
104.60
°
β angle
105.82
°
γ angle
93.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4SbHO6
Hg
4.00 · 33.3%
Sb
1.00 · 8.3%
H
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4006
eV/atom
Formation energy
-0.6491
eV/atom
Corrected total energy
-46.3441
eV
Raw total energy
-42.1304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0575
eV
DOS at Fermi level
4.7357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D6_38_spg1

Decomposition

HgSbO3 HgO Hg H2O

Computed at

2023-04-21 15:07:42.606065

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: agm005286653).

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 agm005286653
data_agm005286653
_cell_length_a     4.97664
_cell_length_b     4.99852
_cell_length_c     8.68025
_cell_angle_alpha  104.59524
_cell_angle_beta   105.81952
_cell_angle_gamma  93.00642
_cell_volume       199.33716
_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 0.95303 0.91547 0.98883 1.00000
  Hg2 Hg 0.18480 0.09920 0.34045 1.00000
  Hg3 Hg 0.32679 0.30710 0.74381 1.00000
  Hg4 Hg 0.70231 0.47422 0.14568 1.00000
  Sb1 Sb 0.75348 0.70558 0.55804 1.00000
  H1 H 0.56944 0.24758 0.95609 1.00000
  O1 O 0.65878 0.60723 0.75570 1.00000
  O2 O 0.02868 0.44149 0.54285 1.00000
  O3 O 0.46700 0.43112 0.34356 1.00000
  O4 O 0.04483 0.99037 0.75997 1.00000
  O5 O 0.85054 0.82599 0.35473 1.00000
  O6 O 0.49213 0.98316 0.55149 1.00000
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