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Cs3(NaHg)2

Alexandria ALEX

Alex-ID: agm023136191 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs3(NaHg)2
Alex-ID
agm023136191
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
400.73
ų
Cell a
15.0531
Å
Cell b
15.0531
Å
Cell c
15.0531
Å
α angle
21.48
°
β angle
21.48
°
γ angle
21.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(NaHg)2
Cs
3.00 · 42.9%
Na
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-0.1133
eV/atom
Corrected total energy
-6.7223
eV
Raw total energy
-6.7223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2513
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_408_spg12

Decomposition

Cs2Hg Cs2Na3Hg2 Cs

Computed at

2025-05-21 03:28:04

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: agm023136191).

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 agm023136191
data_agm023136191
_cell_length_a     15.05314
_cell_length_b     15.05314
_cell_length_c     15.05314
_cell_angle_alpha  21.48025
_cell_angle_beta   21.48025
_cell_angle_gamma  21.48025
_cell_volume       400.73496
_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 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.61768 0.61768 0.61768 1.00000
  Cs3 Cs 0.38232 0.38232 0.38232 1.00000
  Na1 Na 0.10886 0.10886 0.10886 1.00000
  Na2 Na 0.89114 0.89114 0.89114 1.00000
  Hg1 Hg 0.22670 0.22670 0.22670 1.00000
  Hg2 Hg 0.77330 0.77330 0.77330 1.00000
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