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Cs4HgO

Alexandria ALEX

Alex-ID: agm005754688 · Space group: C2/c (#15)

Basic Information

Formula
Cs4HgO
Alex-ID
agm005754688
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
622.51
ų
Cell a
8.0812
Å
Cell b
10.0034
Å
Cell c
8.6681
Å
α angle
102.61
°
β angle
90.00
°
γ angle
113.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4HgO
Cs
8.00 · 66.7%
Hg
2.00 · 16.7%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
-0.6306
eV/atom
Corrected total energy
-25.0569
eV
Raw total energy
-23.6523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
7.8508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_828_spg15

Decomposition

Cs3O CsHg

Computed at

2023-08-05 04:28:11.330526

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: agm005754688).

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 agm005754688
data_agm005754688
_cell_length_a     8.08117
_cell_length_b     10.00338
_cell_length_c     8.66814
_cell_angle_alpha  102.60574
_cell_angle_beta   90.00000
_cell_angle_gamma  113.82361
_cell_volume       622.50909
_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 0.16074 0.40290 0.18598 1.00000
  Cs2 Cs 0.75784 0.59710 0.31402 1.00000
  Cs3 Cs 0.83926 0.59710 0.81402 1.00000
  Cs4 Cs 0.24216 0.40290 0.68598 1.00000
  Cs5 Cs 0.24858 0.79195 0.55260 1.00000
  Cs6 Cs 0.45663 0.20805 0.94740 1.00000
  Cs7 Cs 0.75142 0.20805 0.44740 1.00000
  Cs8 Cs 0.54337 0.79195 0.05260 1.00000
  Hg1 Hg 0.10469 0.00000 0.25000 1.00000
  Hg2 Hg 0.89531 0.00000 0.75000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.50000 0.50000 1.00000
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