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Cs2HgPt3O8

Alexandria ALEX

Alex-ID: agm041817796 · Space group: R3m (#160)

Basic Information

Formula
Cs2HgPt3O8
Alex-ID
agm041817796
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
261.80
ų
Cell a
8.0073
Å
Cell b
8.0073
Å
Cell c
8.0073
Å
α angle
48.23
°
β angle
48.23
°
γ angle
48.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HgPt3O8
Cs
2.00 · 14.3%
Hg
1.00 · 7.1%
Pt
3.00 · 21.4%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-1.1128
eV/atom
Corrected total energy
-75.5821
eV
Raw total energy
-69.9638
eV

Electronic Structure

Indirect band gap
0.5337
eV
Direct band gap
0.7354
eV
DOS at Fermi level
-0.3148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_190_spg160

Decomposition

CsPtO2 CsPtO3 Hg(PtO2)3 HgO

Computed at

2025-01-06 19:39:52

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: agm041817796).

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 agm041817796
data_agm041817796
_cell_length_a     8.00732
_cell_length_b     8.00732
_cell_length_c     8.00732
_cell_angle_alpha  48.23361
_cell_angle_beta   48.23361
_cell_angle_gamma  48.23361
_cell_volume       261.79828
_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 0.86707 0.86707 0.86707 1.00000
  Cs2 Cs 0.51069 0.51069 0.51069 1.00000
  Hg1 Hg 0.04171 0.04171 0.04171 1.00000
  Pt1 Pt 0.50821 0.50821 0.00831 1.00000
  Pt2 Pt 0.00831 0.50821 0.50821 1.00000
  Pt3 Pt 0.50821 0.00831 0.50821 1.00000
  O1 O 0.71911 0.71911 0.71911 1.00000
  O2 O 0.29749 0.29749 0.29749 1.00000
  O3 O 0.78084 0.32493 0.78084 1.00000
  O4 O 0.32493 0.78084 0.78084 1.00000
  O5 O 0.78084 0.78084 0.32493 1.00000
  O6 O 0.25100 0.25100 0.67503 1.00000
  O7 O 0.67503 0.25100 0.25100 1.00000
  O8 O 0.25100 0.67503 0.25100 1.00000
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