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Cs8HgH6

Alexandria ALEX

Alex-ID: agm072881115 · Space group: R-3 (#148)

Basic Information

Formula
Cs8HgH6
Alex-ID
agm072881115
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
647.74
ų
Cell a
8.6532
Å
Cell b
8.6532
Å
Cell c
8.6532
Å
α angle
90.81
°
β angle
90.81
°
γ angle
90.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8HgH6
Cs
8.00 · 53.3%
Hg
1.00 · 6.7%
H
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.1233
eV/atom
Corrected total energy
-28.5006
eV
Raw total energy
-28.5006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
6.6120
Total magnetisation
2.0367
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Cs2Hg CsH

Computed at

2024-10-06 08:41:37.839277

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: agm072881115).

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 agm072881115
data_agm072881115
_cell_length_a     8.65323
_cell_length_b     8.65323
_cell_length_c     8.65323
_cell_angle_alpha  90.81247
_cell_angle_beta   90.81247
_cell_angle_gamma  90.81247
_cell_volume       647.74301
_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 0.72533 0.72533 0.72533 1.00000
  Cs2 Cs 0.27467 0.27467 0.27467 1.00000
  Cs3 Cs 0.28613 0.61262 0.84695 1.00000
  Cs4 Cs 0.61262 0.84695 0.28613 1.00000
  Cs5 Cs 0.84695 0.28613 0.61262 1.00000
  Cs6 Cs 0.71387 0.38738 0.15305 1.00000
  Cs7 Cs 0.38738 0.15305 0.71387 1.00000
  Cs8 Cs 0.15305 0.71387 0.38738 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.82501 0.60116 0.42297 1.00000
  H2 H 0.60116 0.42297 0.82501 1.00000
  H3 H 0.42297 0.82501 0.60116 1.00000
  H4 H 0.17499 0.39884 0.57703 1.00000
  H5 H 0.39884 0.57703 0.17499 1.00000
  H6 H 0.57703 0.17499 0.39884 1.00000
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