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NaPbN

Alexandria ALEX

Alex-ID: agm005273877 · Space group: Pnma (#62)

Basic Information

Formula
NaPbN
Alex-ID
agm005273877
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
251.77
ų
Cell a
3.4869
Å
Cell b
6.2710
Å
Cell c
11.5139
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPbN
Na
4.00 · 33.3%
Pb
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3766
eV/atom
Formation energy
0.1182
eV/atom
Corrected total energy
-50.5011
eV
Raw total energy
-50.5011
eV

Electronic Structure

Indirect band gap
0.4274
eV
Direct band gap
0.4447
eV
DOS at Fermi level
0.2593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_219_spg62

Decomposition

NaPb3 NaPb NaN3

Computed at

2023-05-05 07:26:53.082420

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: agm005273877).

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 agm005273877
data_agm005273877
_cell_length_a     3.48690
_cell_length_b     6.27104
_cell_length_c     11.51392
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.76906
_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
  Na1 Na 0.25000 0.99609 0.60552 1.00000
  Na2 Na 0.25000 0.50391 0.10552 1.00000
  Na3 Na 0.75000 0.00391 0.39448 1.00000
  Na4 Na 0.75000 0.49609 0.89448 1.00000
  Pb1 Pb 0.25000 0.51833 0.62385 1.00000
  Pb2 Pb 0.25000 0.98167 0.12385 1.00000
  Pb3 Pb 0.75000 0.48167 0.37615 1.00000
  Pb4 Pb 0.75000 0.01833 0.87615 1.00000
  N1 N 0.25000 0.21192 0.96175 1.00000
  N2 N 0.25000 0.28808 0.46175 1.00000
  N3 N 0.75000 0.78808 0.03825 1.00000
  N4 N 0.75000 0.71192 0.53825 1.00000
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