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Cs2CrHgO4

Alexandria ALEX

Alex-ID: agm004765342 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
Cs2CrHgO4
Alex-ID
agm004765342
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
218.83
ų
Cell a
6.5754
Å
Cell b
6.5759
Å
Cell c
6.5760
Å
α angle
110.22
°
β angle
109.11
°
γ angle
109.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CrHgO4
Cs
2.00 · 25.0%
Cr
1.00 · 12.5%
Hg
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-1.7150
eV/atom
Corrected total energy
-45.2503
eV
Raw total energy
-40.4281
eV

Electronic Structure

Indirect band gap
3.0088
eV
Direct band gap
3.0254
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_40_spg121

Decomposition

Cs2CrO4 Hg

Computed at

2023-02-07 23:04:00.562002

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: agm004765342).

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 agm004765342
data_agm004765342
_cell_length_a     6.57539
_cell_length_b     6.57594
_cell_length_c     6.57598
_cell_angle_alpha  110.21635
_cell_angle_beta   109.10599
_cell_angle_gamma  109.10479
_cell_volume       218.82882
_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 0.49998 0.74997 0.24997 1.00000
  Cs2 Cs 1.00000 0.99999 0.00001 1.00000
  Cr1 Cr 0.00001 0.50003 0.50002 1.00000
  Hg1 Hg 0.49999 0.24997 0.74998 1.00000
  O1 O 0.75201 0.52660 0.48655 1.00000
  O2 O 0.95997 0.22544 0.47338 1.00000
  O3 O 0.04003 0.51340 0.26546 1.00000
  O4 O 0.24801 0.73461 0.77463 1.00000
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