Navigation

HEAS Data Platform · Materials Science Database

Cs2Rb(NaHg)2

Alexandria ALEX

Alex-ID: agm022936632 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Rb(NaHg)2
Alex-ID
agm022936632
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.43
ų
Cell a
7.4395
Å
Cell b
7.4395
Å
Cell c
11.2451
Å
α angle
66.33
°
β angle
113.67
°
γ angle
138.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb(NaHg)2
Cs
2.00 · 28.6%
Rb
1.00 · 14.3%
Na
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-0.1317
eV/atom
Corrected total energy
-6.9621
eV
Raw total energy
-6.9621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_15_spg12

Decomposition

CsRbHg Cs2Na3Hg2 Rb

Computed at

2025-04-18 15:45:29

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: agm022936632).

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 agm022936632
data_agm022936632
_cell_length_a     7.43951
_cell_length_b     7.43951
_cell_length_c     11.24505
_cell_angle_alpha  66.33005
_cell_angle_beta   113.66995
_cell_angle_gamma  138.92687
_cell_volume       369.42836
_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 0.63625 0.36375 0.24713 1.00000
  Cs2 Cs 0.36375 0.63625 0.75287 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.14712 0.85288 0.93800 1.00000
  Na2 Na 0.85288 0.14712 0.06200 1.00000
  Hg1 Hg 0.65397 0.34603 0.76593 1.00000
  Hg2 Hg 0.34603 0.65397 0.23407 1.00000
Get direct link