Navigation

HEAS Data Platform · Materials Science Database

Ga3Pb3N5

Alexandria ALEX

Alex-ID: agm005264932 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ga3Pb3N5
Alex-ID
agm005264932
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
380.95
ų
Cell a
6.0564
Å
Cell b
7.5216
Å
Cell c
8.7602
Å
α angle
102.08
°
β angle
99.15
°
γ angle
96.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3Pb3N5
Ga
6.00 · 27.3%
Pb
6.00 · 27.3%
N
10.00 · 45.5%

Energy & Stability

Energy above hull
0.4171
eV/atom
Formation energy
0.0369
eV/atom
Corrected total energy
-119.1392
eV
Raw total energy
-119.1392
eV

Electronic Structure

Indirect band gap
0.4717
eV
Direct band gap
0.6330
eV
DOS at Fermi level
0.3233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_24_spg2

Decomposition

PbN2 Pb GaN

Computed at

2023-05-09 02:41:01.159051

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: agm005264932).

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 agm005264932
data_agm005264932
_cell_length_a     6.05639
_cell_length_b     7.52161
_cell_length_c     8.76022
_cell_angle_alpha  102.07726
_cell_angle_beta   99.14908
_cell_angle_gamma  96.36226
_cell_volume       380.94910
_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
  Ga1 Ga 0.90248 0.30968 0.96585 1.00000
  Ga2 Ga 0.09752 0.69032 0.03415 1.00000
  Ga3 Ga 0.70169 0.99926 0.60323 1.00000
  Ga4 Ga 0.29831 0.00074 0.39677 1.00000
  Ga5 Ga 0.12743 0.90994 0.73150 1.00000
  Ga6 Ga 0.87257 0.09006 0.26850 1.00000
  Pb1 Pb 0.75675 0.48232 0.63646 1.00000
  Pb2 Pb 0.24325 0.51768 0.36354 1.00000
  Pb3 Pb 0.63396 0.84627 0.89268 1.00000
  Pb4 Pb 0.36604 0.15373 0.10732 1.00000
  Pb5 Pb 0.74747 0.69169 0.30797 1.00000
  Pb6 Pb 0.25253 0.30831 0.69203 1.00000
  N1 N 0.95761 0.13907 0.76743 1.00000
  N2 N 0.04239 0.86093 0.23257 1.00000
  N3 N 0.85669 0.76806 0.58848 1.00000
  N4 N 0.14331 0.23194 0.41152 1.00000
  N5 N 0.81622 0.53564 0.90139 1.00000
  N6 N 0.18378 0.46436 0.09861 1.00000
  N7 N 0.37628 0.00849 0.62884 1.00000
  N8 N 0.62372 0.99151 0.37116 1.00000
  N9 N 0.25809 0.84820 0.92472 1.00000
  N10 N 0.74191 0.15180 0.07528 1.00000
Get direct link