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Cs6NaHg4

Alexandria ALEX

Alex-ID: agm006046483 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Cs6NaHg4
Alex-ID
agm006046483
Elements
3
Sites
22
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
1,288.30
ų
Cell a
9.3438
Å
Cell b
12.6177
Å
Cell c
12.6177
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6NaHg4
Cs
12.00 · 54.5%
Na
2.00 · 9.1%
Hg
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.1450
eV/atom
Corrected total energy
-18.9932
eV
Raw total energy
-18.9932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_8_spg186

Decomposition

Cs2Hg Cs2Na3Hg2 CsHg

Computed at

2023-10-06 16:11:55

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: agm006046483).

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 agm006046483
data_agm006046483
_cell_length_a     9.34384
_cell_length_b     12.61772
_cell_length_c     12.61773
_cell_angle_alpha  119.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1288.30261
_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 0.45488 0.73244 0.86622 1.00000
  Cs2 Cs 0.45488 0.13378 0.26756 1.00000
  Cs3 Cs 0.45488 0.13378 0.86622 1.00000
  Cs4 Cs 0.95488 0.26756 0.13378 1.00000
  Cs5 Cs 0.95488 0.86622 0.73244 1.00000
  Cs6 Cs 0.95488 0.86622 0.13378 1.00000
  Cs7 Cs 0.63414 0.94008 0.47004 1.00000
  Cs8 Cs 0.63414 0.52996 0.05992 1.00000
  Cs9 Cs 0.63414 0.52996 0.47004 1.00000
  Cs10 Cs 0.13414 0.05992 0.52996 1.00000
  Cs11 Cs 0.13414 0.47004 0.94008 1.00000
  Cs12 Cs 0.13414 0.47004 0.52996 1.00000
  Na1 Na 0.75074 0.33333 0.66667 1.00000
  Na2 Na 0.25074 0.66667 0.33333 1.00000
  Hg1 Hg 0.41264 0.33333 0.66667 1.00000
  Hg2 Hg 0.91264 0.66667 0.33333 1.00000
  Hg3 Hg 0.85396 0.61047 0.80524 1.00000
  Hg4 Hg 0.85396 0.19476 0.38953 1.00000
  Hg5 Hg 0.85396 0.19476 0.80524 1.00000
  Hg6 Hg 0.35396 0.38953 0.19476 1.00000
  Hg7 Hg 0.35396 0.80524 0.61047 1.00000
  Hg8 Hg 0.35396 0.80524 0.19476 1.00000
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