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Cs5Na6Pb

Alexandria ALEX

Alex-ID: agm006136205 · Space group: C2/m (#12)

Basic Information

Formula
Cs5Na6Pb
Alex-ID
agm006136205
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
774.88
ų
Cell a
10.8103
Å
Cell b
8.2983
Å
Cell c
10.4669
Å
α angle
66.65
°
β angle
80.00
°
γ angle
64.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Na6Pb
Cs
5.00 · 41.7%
Na
6.00 · 50.0%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
0.0259
eV/atom
Corrected total energy
-15.5939
eV
Raw total energy
-15.5939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3201
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_127_spg12

Decomposition

Na15Pb4 Cs Na

Computed at

2023-09-01 23:07:05.522682

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: agm006136205).

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 agm006136205
data_agm006136205
_cell_length_a     10.81029
_cell_length_b     8.29830
_cell_length_c     10.46694
_cell_angle_alpha  66.64633
_cell_angle_beta   79.99767
_cell_angle_gamma  64.01369
_cell_volume       774.88159
_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 0.50000 0.19935 0.60131 1.00000
  Cs2 Cs 1.00000 0.62721 0.74559 1.00000
  Cs3 Cs 0.00000 0.37279 0.25441 1.00000
  Cs4 Cs 0.50000 0.50000 0.00000 1.00000
  Cs5 Cs 0.50000 0.80065 0.39869 1.00000
  Na1 Na 0.70561 0.95079 0.00000 1.00000
  Na2 Na 0.82662 0.99206 0.28977 1.00000
  Na3 Na 0.17338 0.71817 0.28977 1.00000
  Na4 Na 0.17338 0.00794 0.71023 1.00000
  Na5 Na 0.82662 0.28183 0.71023 1.00000
  Na6 Na 0.29439 0.04921 1.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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