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Cs2Hg13

Alexandria ALEX

Alex-ID: agm003286367 · Space group: R-3m (#166)

Basic Information

Formula
Cs2Hg13
Alex-ID
agm003286367
Elements
2
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
537.63
ų
Cell a
8.6543
Å
Cell b
8.6543
Å
Cell c
9.6782
Å
α angle
63.44
°
β angle
63.44
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Hg13
Cs
2.00 · 13.3%
Hg
13.00 · 86.7%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-0.0631
eV/atom
Corrected total energy
-7.3510
eV
Raw total energy
-7.3510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0456
eV
DOS at Fermi level
6.3521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_6_spg166

Decomposition

Cs5Hg19 Hg

Computed at

2022-01-14 10:54:35.983115

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: agm003286367).

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 agm003286367
data_agm003286367
_cell_length_a     8.65432
_cell_length_b     8.65432
_cell_length_c     9.67818
_cell_angle_alpha  63.44191
_cell_angle_beta   63.44191
_cell_angle_gamma  59.99999
_cell_volume       537.62509
_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 0.33791 0.33791 0.98628 1.00000
  Cs2 Cs 0.66209 0.66209 0.01372 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.33456 0.95362 0.37726 1.00000
  Hg3 Hg 0.33456 0.33456 0.37726 1.00000
  Hg4 Hg 0.95362 0.33456 0.37726 1.00000
  Hg5 Hg 0.04638 0.66544 0.62274 1.00000
  Hg6 Hg 0.66544 0.04638 0.62274 1.00000
  Hg7 Hg 0.66544 0.66544 0.62274 1.00000
  Hg8 Hg 0.19950 0.83615 0.76486 1.00000
  Hg9 Hg 0.19950 0.19950 0.76486 1.00000
  Hg10 Hg 0.83615 0.19950 0.76486 1.00000
  Hg11 Hg 0.16385 0.80050 0.23514 1.00000
  Hg12 Hg 0.80050 0.16385 0.23514 1.00000
  Hg13 Hg 0.80050 0.80050 0.23514 1.00000
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