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CsNa2Pb2Cl7

Alexandria ALEX

Alex-ID: agm004589077 · Space group: Imm2 (#44)

Basic Information

Formula
CsNa2Pb2Cl7
Alex-ID
agm004589077
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
386.78
ų
Cell a
5.7599
Å
Cell b
5.7603
Å
Cell c
12.3478
Å
α angle
103.48
°
β angle
103.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNa2Pb2Cl7
Cs
1.00 · 8.3%
Na
2.00 · 16.7%
Pb
2.00 · 16.7%
Cl
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-1.8621
eV/atom
Corrected total energy
-42.0334
eV
Raw total energy
-42.0334
eV

Electronic Structure

Indirect band gap
2.4964
eV
Direct band gap
2.4964
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

NaPbCl3 CsPbCl3 NaCl

Computed at

2022-06-25 14:28:53.526317

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: agm004589077).

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 agm004589077
data_agm004589077
_cell_length_a     5.75988
_cell_length_b     5.76026
_cell_length_c     12.34784
_cell_angle_alpha  103.47513
_cell_angle_beta   103.48757
_cell_angle_gamma  90.00000
_cell_volume       386.77562
_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 0.99995 0.01506 0.99989 1.00000
  Na1 Na 0.25002 0.74928 0.50003 1.00000
  Na2 Na 0.74997 0.24917 0.49994 1.00000
  Pb1 Pb 0.37762 0.37789 0.75525 1.00000
  Pb2 Pb 0.62239 0.62257 0.24477 1.00000
  Cl1 Cl 0.37576 0.87618 0.75152 1.00000
  Cl2 Cl 0.74611 0.74511 0.49222 1.00000
  Cl3 Cl 0.12423 0.62340 0.24845 1.00000
  Cl4 Cl 0.62426 0.12400 0.24851 1.00000
  Cl5 Cl 0.25390 0.25309 0.50780 1.00000
  Cl6 Cl 0.87580 0.37510 0.75159 1.00000
  Cl7 Cl 0.50000 0.48882 0.00001 1.00000
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