Navigation

HEAS Data Platform · Materials Science Database

CsRb3Na8

Alexandria ALEX

Alex-ID: agm055492437 · Space group: R3m (#160)

Basic Information

Formula
CsRb3Na8
Alex-ID
agm055492437
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
636.51
ų
Cell a
13.6857
Å
Cell b
13.6857
Å
Cell c
13.6857
Å
α angle
31.92
°
β angle
31.92
°
γ angle
31.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb3Na8
Cs
1.00 · 8.3%
Rb
3.00 · 25.0%
Na
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
0.0063
eV/atom
Corrected total energy
-14.2355
eV
Raw total energy
-14.2355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
4.3169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_565_spg160

Decomposition

Cs Rb Na

Computed at

2025-03-12 01:35:04

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: agm055492437).

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 agm055492437
data_agm055492437
_cell_length_a     13.68571
_cell_length_b     13.68571
_cell_length_c     13.68571
_cell_angle_alpha  31.91721
_cell_angle_beta   31.91721
_cell_angle_gamma  31.91721
_cell_volume       636.51395
_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 0.87528 0.87528 0.87528 1.00000
  Rb1 Rb 0.37494 0.37494 0.37494 1.00000
  Rb2 Rb 0.00029 0.00029 0.00029 1.00000
  Rb3 Rb 0.49834 0.49834 0.49834 1.00000
  Na1 Na 0.43798 0.93854 0.43798 1.00000
  Na2 Na 0.93714 0.43544 0.93714 1.00000
  Na3 Na 0.93854 0.43798 0.43798 1.00000
  Na4 Na 0.43544 0.93714 0.93714 1.00000
  Na5 Na 0.18714 0.18714 0.18714 1.00000
  Na6 Na 0.68725 0.68725 0.68725 1.00000
  Na7 Na 0.43798 0.43798 0.93854 1.00000
  Na8 Na 0.93714 0.93714 0.43544 1.00000
Get direct link