Navigation

HEAS Data Platform · Materials Science Database

Cs3Rb8Na3

Alexandria ALEX

Alex-ID: agm005687929 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Rb8Na3
Alex-ID
agm005687929
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,188.74
ų
Cell a
14.0933
Å
Cell b
14.0933
Å
Cell c
13.8911
Å
α angle
57.11
°
β angle
57.11
°
γ angle
31.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Rb8Na3
Cs
3.00 · 21.4%
Rb
8.00 · 57.1%
Na
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
0.0348
eV/atom
Corrected total energy
-13.7796
eV
Raw total energy
-13.7796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0269
eV
DOS at Fermi level
12.0135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Cs Rb Na

Computed at

2023-07-01 11:36:52.251106

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: agm005687929).

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 agm005687929
data_agm005687929
_cell_length_a     14.09333
_cell_length_b     14.09333
_cell_length_c     13.89106
_cell_angle_alpha  57.11394
_cell_angle_beta   57.11394
_cell_angle_gamma  31.45218
_cell_volume       1188.73969
_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 0.72067 0.72067 0.27217 1.00000
  Cs2 Cs 0.27933 0.27933 0.72783 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.85594 0.85594 0.45717 1.00000
  Rb2 Rb 0.14406 0.14406 0.54283 1.00000
  Rb3 Rb 0.13424 0.13424 0.15361 1.00000
  Rb4 Rb 0.86576 0.86576 0.84639 1.00000
  Rb5 Rb 0.49318 0.49318 0.68031 1.00000
  Rb6 Rb 0.50682 0.50682 0.31969 1.00000
  Rb7 Rb 0.63872 0.63872 0.76930 1.00000
  Rb8 Rb 0.36128 0.36128 0.23070 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.31246 0.31246 0.00702 1.00000
  Na3 Na 0.68754 0.68754 0.99298 1.00000
Get direct link