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RbNa9Ca2

Alexandria ALEX

Alex-ID: agm005940643 · Space group: R-3m (#166)

Basic Information

Formula
RbNa9Ca2
Alex-ID
agm005940643
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
495.79
ų
Cell a
7.0485
Å
Cell b
7.0485
Å
Cell c
12.2206
Å
α angle
73.24
°
β angle
73.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNa9Ca2
Rb
1.00 · 8.3%
Na
9.00 · 75.0%
Ca
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
0.0513
eV/atom
Corrected total energy
-16.2280
eV
Raw total energy
-16.2280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

Rb Na Ca

Computed at

2023-07-24 11:44:00.829565

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: agm005940643).

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 agm005940643
data_agm005940643
_cell_length_a     7.04855
_cell_length_b     7.04855
_cell_length_c     12.22065
_cell_angle_alpha  73.23858
_cell_angle_beta   73.23858
_cell_angle_gamma  59.99999
_cell_volume       495.79459
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.66563 0.66563 0.00310 1.00000
  Na2 Na 0.33437 0.33437 0.99690 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Na4 Na 0.40824 0.40824 0.26511 1.00000
  Na5 Na 0.91842 0.40824 0.26511 1.00000
  Na6 Na 0.40824 0.91842 0.26511 1.00000
  Na7 Na 0.59176 0.59176 0.73489 1.00000
  Na8 Na 0.59176 0.08158 0.73489 1.00000
  Na9 Na 0.08158 0.59176 0.73489 1.00000
  Ca1 Ca 0.85211 0.85211 0.44368 1.00000
  Ca2 Ca 0.14789 0.14789 0.55632 1.00000
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