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Cs2Hf3HgO8

Alexandria ALEX

Alex-ID: agm004670586 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Cs2Hf3HgO8
Alex-ID
agm004670586
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
272.07
ų
Cell a
6.5714
Å
Cell b
6.5714
Å
Cell c
8.2050
Å
α angle
66.39
°
β angle
66.39
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Hf3HgO8
Cs
2.00 · 14.3%
Hf
3.00 · 21.4%
Hg
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-2.9845
eV/atom
Corrected total energy
-113.3825
eV
Raw total energy
-107.7642
eV

Electronic Structure

Indirect band gap
2.3620
eV
Direct band gap
2.3782
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_190_spg160

Decomposition

Cs2HgO2 HfO2

Computed at

2022-06-22 14:56:31.114763

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: agm004670586).

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 agm004670586
data_agm004670586
_cell_length_a     6.57136
_cell_length_b     6.57136
_cell_length_c     8.20502
_cell_angle_alpha  66.39385
_cell_angle_beta   66.39385
_cell_angle_gamma  60.00000
_cell_volume       272.07207
_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
  Cs1 Cs 0.13213 0.13213 0.60363 1.00000
  Cs2 Cs 0.49530 0.49530 0.51409 1.00000
  Hf1 Hf 0.49377 0.00174 0.01073 1.00000
  Hf2 Hf 0.00174 0.49377 0.01073 1.00000
  Hf3 Hf 0.49377 0.49377 0.01073 1.00000
  Hg1 Hg 0.93913 0.93913 0.18260 1.00000
  O1 O 0.27852 0.27852 0.16444 1.00000
  O2 O 0.70858 0.70858 0.87427 1.00000
  O3 O 0.22409 0.22409 0.87623 1.00000
  O4 O 0.67559 0.22409 0.87623 1.00000
  O5 O 0.22409 0.67559 0.87623 1.00000
  O6 O 0.75187 0.32224 0.17403 1.00000
  O7 O 0.32224 0.75187 0.17403 1.00000
  O8 O 0.75187 0.75187 0.17403 1.00000
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