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Cs2Na13

Alexandria ALEX

Alex-ID: agm003285960 · Space group: R-3m (#166)

Basic Information

Formula
Cs2Na13
Alex-ID
agm003285960
Elements
2
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
712.56
ų
Cell a
9.5226
Å
Cell b
9.5226
Å
Cell c
10.6093
Å
α angle
63.33
°
β angle
63.33
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Na13
Cs
2.00 · 13.3%
Na
13.00 · 86.7%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
0.0767
eV/atom
Corrected total energy
-17.7095
eV
Raw total energy
-17.7095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_6_spg166

Decomposition

Na Cs

Computed at

2022-01-14 15:31:46.219862

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: agm003285960).

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 agm003285960
data_agm003285960
_cell_length_a     9.52262
_cell_length_b     9.52262
_cell_length_c     10.60929
_cell_angle_alpha  63.33412
_cell_angle_beta   63.33412
_cell_angle_gamma  59.99999
_cell_volume       712.56290
_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 0.33127 0.33127 0.00618 1.00000
  Cs2 Cs 0.66873 0.66873 0.99382 1.00000
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.32451 0.94168 0.40929 1.00000
  Na3 Na 0.32451 0.32451 0.40929 1.00000
  Na4 Na 0.94168 0.32451 0.40929 1.00000
  Na5 Na 0.05832 0.67549 0.59071 1.00000
  Na6 Na 0.67549 0.05832 0.59071 1.00000
  Na7 Na 0.67549 0.67549 0.59071 1.00000
  Na8 Na 0.18754 0.82546 0.79946 1.00000
  Na9 Na 0.18754 0.18754 0.79946 1.00000
  Na10 Na 0.82546 0.18754 0.79946 1.00000
  Na11 Na 0.17454 0.81246 0.20054 1.00000
  Na12 Na 0.81246 0.17454 0.20054 1.00000
  Na13 Na 0.81246 0.81246 0.20054 1.00000
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