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CaRe2HgO8

Alexandria ALEX

Alex-ID: agm004875364 · Space group: R-3m (#166)

Basic Information

Formula
CaRe2HgO8
Alex-ID
agm004875364
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
267.32
ų
Cell a
6.3699
Å
Cell b
6.3660
Å
Cell c
8.4584
Å
α angle
67.78
°
β angle
67.88
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaRe2HgO8
Ca
1.00 · 8.3%
Re
2.00 · 16.7%
Hg
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-2.2878
eV/atom
Corrected total energy
-94.3788
eV
Raw total energy
-88.7604
eV

Electronic Structure

Indirect band gap
2.6490
eV
Direct band gap
2.9031
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_349_spg148

Decomposition

Ca(ReO4)2 Hg

Computed at

2023-01-01 22:23:18.526222

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: agm004875364).

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 agm004875364
data_agm004875364
_cell_length_a     6.36990
_cell_length_b     6.36598
_cell_length_c     8.45842
_cell_angle_alpha  67.78449
_cell_angle_beta   67.88034
_cell_angle_gamma  59.97959
_cell_volume       267.31784
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.25460 0.25318 0.23763 1.00000
  Re2 Re 0.74540 0.74682 0.76237 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  O1 O 0.82096 0.82291 0.53517 1.00000
  O2 O 0.87058 0.41978 0.83907 1.00000
  O3 O 0.17904 0.17709 0.46483 1.00000
  O4 O 0.12943 0.58022 0.16093 1.00000
  O5 O 0.58115 0.12822 0.16113 1.00000
  O6 O 0.41885 0.87178 0.83887 1.00000
  O7 O 0.12950 0.12822 0.16113 1.00000
  O8 O 0.87050 0.87178 0.83887 1.00000
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