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Cs2Na3Hg2

Alexandria ALEX

Alex-ID: agm010035976 · Space group: R-3m (#166)

Basic Information

Formula
Cs2Na3Hg2
Alex-ID
agm010035976
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
338.26
ų
Cell a
13.3602
Å
Cell b
13.3602
Å
Cell c
13.3602
Å
α angle
23.69
°
β angle
23.69
°
γ angle
23.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Na3Hg2
Cs
2.00 · 28.6%
Na
3.00 · 42.9%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1622
eV/atom
Corrected total energy
-7.5270
eV
Raw total energy
-7.5270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_119_spg166

Decomposition

Cs2Na3Hg2

Computed at

2024-03-31 04:09:03

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: agm010035976).

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 agm010035976
data_agm010035976
_cell_length_a     13.36023
_cell_length_b     13.36023
_cell_length_c     13.36023
_cell_angle_alpha  23.69406
_cell_angle_beta   23.69406
_cell_angle_gamma  23.69406
_cell_volume       338.25816
_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 0.89061 0.89061 0.89061 1.00000
  Cs2 Cs 0.10939 0.10939 0.10939 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.70169 0.70169 0.70169 1.00000
  Na3 Na 0.29831 0.29831 0.29831 1.00000
  Hg1 Hg 0.61976 0.61976 0.61976 1.00000
  Hg2 Hg 0.38024 0.38024 0.38024 1.00000
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