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CdReHgO6

Alexandria ALEX

Alex-ID: agm005093136 · Space group: P1 (#1)

Basic Information

Formula
CdReHgO6
Alex-ID
agm005093136
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
144.28
ų
Cell a
6.3056
Å
Cell b
5.9025
Å
Cell c
5.3451
Å
α angle
71.49
°
β angle
85.66
°
γ angle
50.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdReHgO6
Cd
1.00 · 11.1%
Re
1.00 · 11.1%
Hg
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1979
eV/atom
Formation energy
-1.3964
eV/atom
Corrected total energy
-56.0496
eV
Raw total energy
-51.8358
eV

Electronic Structure

Indirect band gap
0.5083
eV
Direct band gap
0.6120
eV
DOS at Fermi level
-0.1955
Total magnetisation
1.0144
μB

Additional Information

Prototype ID

ABCD6_344_spg1

Decomposition

Cd(ReO4)2 CdHgO2 HgO5 HgO

Computed at

2022-12-17 04:16:54.642783

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: agm005093136).

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 agm005093136
data_agm005093136
_cell_length_a     6.30564
_cell_length_b     5.90253
_cell_length_c     5.34510
_cell_angle_alpha  71.49278
_cell_angle_beta   85.66354
_cell_angle_gamma  50.89613
_cell_volume       144.28106
_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
  Cd1 Cd 0.60304 0.69544 0.31434 1.00000
  Re1 Re 0.31367 0.33508 0.56351 1.00000
  Hg1 Hg 0.94308 0.99335 0.95793 1.00000
  O1 O 0.09115 0.33755 0.36736 1.00000
  O2 O 0.46930 0.98781 0.84665 1.00000
  O3 O 0.61197 0.34566 0.65850 1.00000
  O4 O 0.05326 0.61749 0.69557 1.00000
  O5 O 0.29298 0.64859 0.23876 1.00000
  O6 O 0.62131 0.03909 0.35729 1.00000
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