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NaPb2Cl

Alexandria ALEX

Alex-ID: agm002865639 · Space group: I-42d (#122)

Basic Information

Formula
NaPb2Cl
Alex-ID
agm002865639
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
269.67
ų
Cell a
4.3222
Å
Cell b
4.3222
Å
Cell c
14.7554
Å
α angle
81.58
°
β angle
81.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPb2Cl
Pb
4.00 · 50.0%
Na
2.00 · 25.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4362
eV/atom
Formation energy
-0.6146
eV/atom
Corrected total energy
-24.8956
eV
Raw total energy
-24.8956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
3.5623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_430_spg122

Decomposition

Pb NaCl

Computed at

2016-12-28 07:34:01

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: agm002865639).

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 agm002865639
data_agm002865639
_cell_length_a     4.32216
_cell_length_b     4.32216
_cell_length_c     14.75542
_cell_angle_alpha  81.57816
_cell_angle_beta   81.57816
_cell_angle_gamma  90.00000
_cell_volume       269.66924
_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
  Pb1 Pb 0.62305 0.12500 0.25000 1.00000
  Pb2 Pb 0.12695 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.37695 0.75000 1.00000
  Pb4 Pb 0.87500 0.87305 0.75000 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.75000 0.25000 0.50000 1.00000
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