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Cs4Rb2Na2Hg

Alexandria ALEX

Alex-ID: agm004569445 · Space group: P-1 (#2)

Basic Information

Formula
Cs4Rb2Na2Hg
Alex-ID
agm004569445
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
690.84
ų
Cell a
10.0002
Å
Cell b
9.6329
Å
Cell c
10.1079
Å
α angle
121.77
°
β angle
121.64
°
γ angle
82.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Rb2Na2Hg
Cs
4.00 · 44.4%
Rb
2.00 · 22.2%
Na
2.00 · 22.2%
Hg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-0.0207
eV/atom
Corrected total energy
-8.5464
eV
Raw total energy
-8.5464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
6.9411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Cs2Na3Hg2 Cs Na Rb

Computed at

2022-06-19 18:25:57.811835

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: agm004569445).

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 agm004569445
data_agm004569445
_cell_length_a     10.00016
_cell_length_b     9.63290
_cell_length_c     10.10794
_cell_angle_alpha  121.77279
_cell_angle_beta   121.63817
_cell_angle_gamma  82.35361
_cell_volume       690.83926
_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 0.69174 0.80354 0.99730 1.00000
  Cs2 Cs 0.71378 0.76285 0.48051 1.00000
  Cs3 Cs 0.30826 0.19646 0.00270 1.00000
  Cs4 Cs 0.28622 0.23715 0.51949 1.00000
  Rb1 Rb 0.16927 0.67614 0.38448 1.00000
  Rb2 Rb 0.83073 0.32386 0.61552 1.00000
  Na1 Na 0.77485 0.26746 0.01245 1.00000
  Na2 Na 0.22515 0.73254 0.98755 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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