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Cs3Na3Hg8

Alexandria ALEX

Alex-ID: agm005684501 · Space group: Immm (#71)

Basic Information

Formula
Cs3Na3Hg8
Alex-ID
agm005684501
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
506.77
ų
Cell a
5.4493
Å
Cell b
10.2839
Å
Cell c
10.2839
Å
α angle
68.14
°
β angle
74.64
°
γ angle
74.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Na3Hg8
Cs
3.00 · 21.4%
Na
3.00 · 21.4%
Hg
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.1949
eV/atom
Corrected total energy
-12.1419
eV
Raw total energy
-12.1419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0519
eV
DOS at Fermi level
6.6345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

CsHg2 NaHg CsHg

Computed at

2023-06-29 10:26:45.469237

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: agm005684501).

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 agm005684501
data_agm005684501
_cell_length_a     5.44932
_cell_length_b     10.28391
_cell_length_c     10.28391
_cell_angle_alpha  68.13895
_cell_angle_beta   74.63638
_cell_angle_gamma  74.63638
_cell_volume       506.77374
_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 0.79159 0.20841 0.20841 1.00000
  Cs3 Cs 0.20841 0.79159 0.79159 1.00000
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.79320 0.20680 1.00000
  Na3 Na 1.00000 0.20680 0.79320 1.00000
  Hg1 Hg 0.63475 0.07786 0.65263 1.00000
  Hg2 Hg 0.36525 0.92214 0.34737 1.00000
  Hg3 Hg 0.63475 0.65263 0.07786 1.00000
  Hg4 Hg 0.36525 0.34737 0.92214 1.00000
  Hg5 Hg 0.83442 0.81147 0.51969 1.00000
  Hg6 Hg 0.16558 0.18853 0.48031 1.00000
  Hg7 Hg 0.83442 0.51969 0.81147 1.00000
  Hg8 Hg 0.16558 0.48031 0.18853 1.00000
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