Navigation

HEAS Data Platform · Materials Science Database

Cs(Rb3Na)2

Alexandria ALEX

Alex-ID: agm003483987 · Space group: C2/m (#12)

Basic Information

Formula
Cs(Rb3Na)2
Alex-ID
agm003483987
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,470.44
ų
Cell a
11.0508
Å
Cell b
13.0117
Å
Cell c
13.0117
Å
α angle
74.74
°
β angle
62.56
°
γ angle
62.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Rb3Na)2
Cs
2.00 · 11.1%
Rb
12.00 · 66.7%
Na
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
0.0292
eV/atom
Corrected total energy
-18.0747
eV
Raw total energy
-18.0747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1459_spg12

Decomposition

Cs Rb Na

Computed at

2022-02-28 17:38:17.486615

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: agm003483987).

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 agm003483987
data_agm003483987
_cell_length_a     11.05083
_cell_length_b     13.01170
_cell_length_c     13.01170
_cell_angle_alpha  74.73556
_cell_angle_beta   62.55510
_cell_angle_gamma  62.55510
_cell_volume       1470.44330
_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 0.25000 0.24844 0.75156 1.00000
  Cs2 Cs 0.75000 0.75156 0.24844 1.00000
  Rb1 Rb 0.30309 0.68071 0.56425 1.00000
  Rb2 Rb 0.19691 0.43575 0.31929 1.00000
  Rb3 Rb 0.69691 0.31929 0.43575 1.00000
  Rb4 Rb 0.80309 0.56425 0.68071 1.00000
  Rb5 Rb 0.95044 0.89430 0.39463 1.00000
  Rb6 Rb 0.54956 0.60537 0.10570 1.00000
  Rb7 Rb 0.04956 0.10570 0.60537 1.00000
  Rb8 Rb 0.45044 0.39463 0.89430 1.00000
  Rb9 Rb 0.20012 0.82029 0.93416 1.00000
  Rb10 Rb 0.29988 0.06584 0.17971 1.00000
  Rb11 Rb 0.79988 0.17971 0.06584 1.00000
  Rb12 Rb 0.70012 0.93416 0.82029 1.00000
  Na1 Na 0.00194 0.61052 0.88848 1.00000
  Na2 Na 0.49806 0.11152 0.38948 1.00000
  Na3 Na 0.99806 0.38948 0.11152 1.00000
  Na4 Na 0.50194 0.88848 0.61052 1.00000
Get direct link