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VPb2N3

Alexandria ALEX

Alex-ID: agm005227094 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
VPb2N3
Alex-ID
agm005227094
Elements
3
Sites
24
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
406.89
ų
Cell a
6.2657
Å
Cell b
6.2657
Å
Cell c
12.7041
Å
α angle
90.00
°
β angle
90.00
°
γ angle
125.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VPb2N3
V
4.00 · 16.7%
Pb
8.00 · 33.3%
N
12.00 · 50.0%

Energy & Stability

Energy above hull
0.2684
eV/atom
Formation energy
-0.2132
eV/atom
Corrected total energy
-166.6870
eV
Raw total energy
-166.6870
eV

Electronic Structure

Indirect band gap
1.1625
eV
Direct band gap
1.2014
eV
DOS at Fermi level
-0.0129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_21_spg64

Decomposition

PbN2 Pb VN

Computed at

2023-05-09 20:38:47.274632

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: agm005227094).

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 agm005227094
data_agm005227094
_cell_length_a     6.26569
_cell_length_b     6.26569
_cell_length_c     12.70412
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.33125
_cell_volume       406.89034
_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
  V1 V 0.74437 0.25563 0.83738 1.00000
  V2 V 0.25563 0.74437 0.16262 1.00000
  V3 V 0.75563 0.24437 0.33738 1.00000
  V4 V 0.24437 0.75563 0.66262 1.00000
  Pb1 Pb 0.56639 0.43361 0.62661 1.00000
  Pb2 Pb 0.43361 0.56639 0.37339 1.00000
  Pb3 Pb 0.93361 0.06639 0.12661 1.00000
  Pb4 Pb 0.06639 0.93361 0.87339 1.00000
  Pb5 Pb 0.86761 0.13239 0.57704 1.00000
  Pb6 Pb 0.13239 0.86761 0.42296 1.00000
  Pb7 Pb 0.63239 0.36761 0.07704 1.00000
  Pb8 Pb 0.36761 0.63239 0.92296 1.00000
  N1 N 0.85219 0.14781 0.94661 1.00000
  N2 N 0.14781 0.85219 0.05339 1.00000
  N3 N 0.64781 0.35219 0.44661 1.00000
  N4 N 0.35219 0.64781 0.55339 1.00000
  N5 N 0.59249 0.40751 0.88858 1.00000
  N6 N 0.40751 0.59249 0.11142 1.00000
  N7 N 0.90751 0.09249 0.38858 1.00000
  N8 N 0.09249 0.90751 0.61142 1.00000
  N9 N 0.51482 0.98518 0.75000 1.00000
  N10 N 0.98518 0.51482 0.25000 1.00000
  N11 N 0.48518 0.01482 0.25000 1.00000
  N12 N 0.01482 0.48518 0.75000 1.00000
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