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Re2Hg3O8

Alexandria ALEX

Alex-ID: agm005646347 · Space group: R-3m (#166)

Basic Information

Formula
Re2Hg3O8
Alex-ID
agm005646347
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
324.25
ų
Cell a
6.5004
Å
Cell b
6.5004
Å
Cell c
9.6226
Å
α angle
70.26
°
β angle
70.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2Hg3O8
Re
2.00 · 15.4%
Hg
3.00 · 23.1%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-1.5113
eV/atom
Corrected total energy
-85.2910
eV
Raw total energy
-79.6726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.7404
eV
DOS at Fermi level
1.9412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_340_spg166

Decomposition

ReHgO4 Hg

Computed at

2023-06-16 06:14:23.056886

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: agm005646347).

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 agm005646347
data_agm005646347
_cell_length_a     6.50043
_cell_length_b     6.50043
_cell_length_c     9.62261
_cell_angle_alpha  70.25898
_cell_angle_beta   70.25896
_cell_angle_gamma  59.99996
_cell_volume       324.24701
_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
  Re1 Re 0.35976 0.35976 0.92071 1.00000
  Re2 Re 0.64024 0.64024 0.07929 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.16353 0.16353 0.50940 1.00000
  Hg3 Hg 0.83647 0.83647 0.49060 1.00000
  O1 O 0.29485 0.29485 0.11544 1.00000
  O2 O 0.70515 0.70515 0.88456 1.00000
  O3 O 0.23076 0.67938 0.85910 1.00000
  O4 O 0.67938 0.23076 0.85910 1.00000
  O5 O 0.23076 0.23076 0.85910 1.00000
  O6 O 0.32062 0.76924 0.14090 1.00000
  O7 O 0.76924 0.32062 0.14090 1.00000
  O8 O 0.76924 0.76924 0.14090 1.00000
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