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Cs2Rb(NaHg)2

Alexandria ALEX

Alex-ID: agm004556901 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Rb(NaHg)2
Alex-ID
agm004556901
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.92
ų
Cell a
5.6832
Å
Cell b
7.4367
Å
Cell c
10.9446
Å
α angle
112.55
°
β angle
90.00
°
γ angle
112.46
°

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
0.0558
eV/atom
Formation energy
-0.0967
eV/atom
Corrected total energy
-6.7170
eV
Raw total energy
-6.7170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_359_spg12

Decomposition

CsRbHg Cs2Na3Hg2 Rb

Computed at

2022-06-22 08:02:52.988679

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: agm004556901).

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 agm004556901
data_agm004556901
_cell_length_a     5.68323
_cell_length_b     7.43673
_cell_length_c     10.94456
_cell_angle_alpha  112.55112
_cell_angle_beta   90.00000
_cell_angle_gamma  112.46419
_cell_volume       388.91974
_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 0.59488 0.18976 0.86577 1.00000
  Cs2 Cs 0.40512 0.81024 0.13423 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.75633 0.51266 0.59963 1.00000
  Na2 Na 0.24367 0.48734 0.40037 1.00000
  Hg1 Hg 0.72328 0.44656 0.26075 1.00000
  Hg2 Hg 0.27672 0.55344 0.73925 1.00000
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