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Cs2HgRhO4

Alexandria ALEX

Alex-ID: agm004765239 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2HgRhO4
Alex-ID
agm004765239
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
445.55
ų
Cell a
6.5946
Å
Cell b
7.1751
Å
Cell c
11.1029
Å
α angle
82.16
°
β angle
72.72
°
γ angle
62.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HgRhO4
Cs
4.00 · 25.0%
Hg
2.00 · 12.5%
Rh
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2130
eV/atom
Formation energy
-1.0640
eV/atom
Corrected total energy
-75.5408
eV
Raw total energy
-69.9224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
7.5267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

Cs2Rh3O8 Cs2HgO2 Cs(RhO2)4 HgO

Computed at

2022-07-19 03:00:05.438644

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: agm004765239).

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 agm004765239
data_agm004765239
_cell_length_a     6.59460
_cell_length_b     7.17514
_cell_length_c     11.10294
_cell_angle_alpha  82.15616
_cell_angle_beta   72.72397
_cell_angle_gamma  62.64225
_cell_volume       445.55005
_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 0.18233 1.00000 0.63534 1.00000
  Cs2 Cs 0.81767 0.00000 0.36466 1.00000
  Cs3 Cs 0.56767 0.50000 0.86466 1.00000
  Cs4 Cs 0.93233 0.50000 0.13534 1.00000
  Hg1 Hg 0.75000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.25000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  O1 O 0.35100 0.82868 0.07493 1.00000
  O2 O 0.25461 0.17132 0.92507 1.00000
  O3 O 0.82032 0.82868 0.92507 1.00000
  O4 O 0.57407 0.17132 0.07493 1.00000
  O5 O 0.39900 0.67132 0.42507 1.00000
  O6 O 0.49539 0.32868 0.57493 1.00000
  O7 O 0.92968 0.67132 0.57493 1.00000
  O8 O 0.17593 0.32868 0.42507 1.00000
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