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CsNa7Pb5

Alexandria ALEX

Alex-ID: agm003679997 · Space group: Imm2 (#44)

Basic Information

Formula
CsNa7Pb5
Alex-ID
agm003679997
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
440.13
ų
Cell a
6.9557
Å
Cell b
8.6818
Å
Cell c
8.6818
Å
α angle
81.08
°
β angle
66.38
°
γ angle
66.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNa7Pb5
Cs
1.00 · 7.7%
Na
7.00 · 53.8%
Pb
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-0.1209
eV/atom
Corrected total energy
-30.2028
eV
Raw total energy
-30.2028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
7.8834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

Na5Pb2 Cs3NaPb4 NaPb

Computed at

2022-04-10 07:14:03.410819

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: agm003679997).

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 agm003679997
data_agm003679997
_cell_length_a     6.95565
_cell_length_b     8.68175
_cell_length_c     8.68175
_cell_angle_alpha  81.07742
_cell_angle_beta   66.38492
_cell_angle_gamma  66.38492
_cell_volume       440.12749
_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 0.00558 0.99442 0.99442 1.00000
  Na1 Na 0.66815 0.33185 0.33185 1.00000
  Na2 Na 0.34005 0.65995 0.65995 1.00000
  Na3 Na 0.98956 0.35031 0.67058 1.00000
  Na4 Na 0.98956 0.67058 0.35031 1.00000
  Na5 Na 0.27126 0.22874 0.22874 1.00000
  Na6 Na 0.50680 0.78086 0.20554 1.00000
  Na7 Na 0.50680 0.20554 0.78086 1.00000
  Pb1 Pb 0.48401 0.99988 0.50387 1.00000
  Pb2 Pb 0.01224 0.99988 0.50387 1.00000
  Pb3 Pb 0.48401 0.50387 0.99988 1.00000
  Pb4 Pb 0.01224 0.50387 0.99988 1.00000
  Pb5 Pb 0.72975 0.77025 0.77025 1.00000
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