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Cs2Hg7

Alexandria ALEX

Alex-ID: agm002145679 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs2Hg7
Alex-ID
agm002145679
Elements
2
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
325.15
ų
Cell a
6.8936
Å
Cell b
7.3814
Å
Cell c
7.3793
Å
α angle
59.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Hg7
Cs
2.00 · 22.2%
Hg
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1865
eV/atom
Corrected total energy
-5.9180
eV
Raw total energy
-5.9180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1168
eV
DOS at Fermi level
3.7166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_14_spg164

Decomposition

Cs2Hg7

Computed at

2018-07-04 09:38:19

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: agm002145679).

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 agm002145679
data_agm002145679
_cell_length_a     6.89364
_cell_length_b     7.38139
_cell_length_c     7.37927
_cell_angle_alpha  59.99049
_cell_angle_beta   89.99559
_cell_angle_gamma  90.00000
_cell_volume       325.15412
_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 0.15356 0.33328 0.33343 1.00000
  Cs2 Cs 0.84644 0.66672 0.66657 1.00000
  Hg1 Hg 0.66064 0.64263 0.17866 1.00000
  Hg2 Hg 0.66064 0.17872 0.17866 1.00000
  Hg3 Hg 0.66058 0.17857 0.64287 1.00000
  Hg4 Hg 0.33936 0.35737 0.82134 1.00000
  Hg5 Hg 0.33942 0.82143 0.35713 1.00000
  Hg6 Hg 0.33936 0.82128 0.82134 1.00000
  Hg7 Hg 0.00000 0.00000 0.00000 1.00000
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