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Cs(Na2Pb)6

Alexandria ALEX

Alex-ID: agm003686136 · Space group: R-3m (#166)

Basic Information

Formula
Cs(Na2Pb)6
Alex-ID
agm003686136
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
653.28
ų
Cell a
9.0123
Å
Cell b
9.0123
Å
Cell c
9.0123
Å
α angle
103.99
°
β angle
103.99
°
γ angle
103.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Na2Pb)6
Cs
1.00 · 5.3%
Na
12.00 · 63.2%
Pb
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-0.0747
eV/atom
Corrected total energy
-40.3535
eV
Raw total energy
-40.3535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_10_spg166

Decomposition

Na5Pb2 Cs3NaPb4

Computed at

2022-04-13 01:45:57.863297

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: agm003686136).

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 agm003686136
data_agm003686136
_cell_length_a     9.01231
_cell_length_b     9.01231
_cell_length_c     9.01231
_cell_angle_alpha  103.98728
_cell_angle_beta   103.98728
_cell_angle_gamma  103.98728
_cell_volume       653.27906
_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 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.88635 0.11365 0.50000 1.00000
  Na2 Na 0.89158 0.60793 0.60793 1.00000
  Na3 Na 0.60793 0.60793 0.89158 1.00000
  Na4 Na 0.39207 0.10842 0.39207 1.00000
  Na5 Na 0.39207 0.39207 0.10842 1.00000
  Na6 Na 0.10842 0.39207 0.39207 1.00000
  Na7 Na 0.11365 0.50000 0.88635 1.00000
  Na8 Na 0.50000 0.88635 0.11365 1.00000
  Na9 Na 0.11365 0.88635 0.50000 1.00000
  Na10 Na 0.88635 0.50000 0.11365 1.00000
  Na11 Na 0.50000 0.11365 0.88635 1.00000
  Na12 Na 0.60793 0.89158 0.60793 1.00000
  Pb1 Pb 0.69186 0.30192 0.30192 1.00000
  Pb2 Pb 0.30192 0.30192 0.69186 1.00000
  Pb3 Pb 0.30192 0.69186 0.30192 1.00000
  Pb4 Pb 0.69808 0.69808 0.30814 1.00000
  Pb5 Pb 0.30814 0.69808 0.69808 1.00000
  Pb6 Pb 0.69808 0.30814 0.69808 1.00000
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