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Cs2Na2Hg3

Alexandria ALEX

Alex-ID: agm010023403 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Na2Hg3
Alex-ID
agm010023403
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.04
ų
Cell a
5.3339
Å
Cell b
5.3339
Å
Cell c
13.0803
Å
α angle
77.75
°
β angle
77.75
°
γ angle
62.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Na2Hg3
Cs
2.00 · 28.6%
Na
2.00 · 28.6%
Hg
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.1797
eV/atom
Corrected total energy
-6.6919
eV
Raw total energy
-6.6919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0735
eV
DOS at Fermi level
3.9070
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B2C3_1732_spg12

Decomposition

Na3Hg2 Cs2Na3Hg2 CsHg

Computed at

2024-03-21 16:19:05.144892

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: agm010023403).

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 agm010023403
data_agm010023403
_cell_length_a     5.33390
_cell_length_b     5.33390
_cell_length_c     13.08029
_cell_angle_alpha  77.75494
_cell_angle_beta   77.75494
_cell_angle_gamma  62.24001
_cell_volume       319.04374
_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 0.13547 0.13547 0.67170 1.00000
  Cs2 Cs 0.86453 0.86453 0.32830 1.00000
  Na1 Na 0.37653 0.37653 0.90581 1.00000
  Na2 Na 0.62347 0.62347 0.09419 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.26405 0.26405 0.14770 1.00000
  Hg3 Hg 0.73595 0.73595 0.85230 1.00000
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