Navigation

HEAS Data Platform · Materials Science Database

GePbN2

Alexandria ALEX

Alex-ID: agm005238055 · Space group: Cmce (#64)

Basic Information

Formula
GePbN2
Alex-ID
agm005238055
Elements
3
Sites
16
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
284.48
ų
Cell a
6.1178
Å
Cell b
6.1178
Å
Cell c
9.0403
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GePbN2
Ge
4.00 · 25.0%
Pb
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2399
eV/atom
Formation energy
0.0707
eV/atom
Corrected total energy
-95.7906
eV
Raw total energy
-95.7906
eV

Electronic Structure

Indirect band gap
1.5475
eV
Direct band gap
1.7976
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7504_spg64

Decomposition

PbN2 Pb Ge3N4

Computed at

2023-05-07 07:47:29.775691

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: agm005238055).

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 agm005238055
data_agm005238055
_cell_length_a     6.11778
_cell_length_b     6.11778
_cell_length_c     9.04034
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.77704
_cell_volume       284.48336
_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
  Ge1 Ge 0.53421 0.46579 0.64312 1.00000
  Ge2 Ge 0.46579 0.53421 0.35688 1.00000
  Ge3 Ge 0.96579 0.03421 0.14312 1.00000
  Ge4 Ge 0.03421 0.96579 0.85688 1.00000
  Pb1 Pb 0.83603 0.16397 0.46104 1.00000
  Pb2 Pb 0.16397 0.83603 0.53896 1.00000
  Pb3 Pb 0.66397 0.33603 0.96104 1.00000
  Pb4 Pb 0.33603 0.66397 0.03896 1.00000
  N1 N 0.88059 0.11941 0.95662 1.00000
  N2 N 0.11941 0.88059 0.04338 1.00000
  N3 N 0.61941 0.38059 0.45662 1.00000
  N4 N 0.38059 0.61941 0.54338 1.00000
  N5 N 0.34545 0.15455 0.75000 1.00000
  N6 N 0.15455 0.34545 0.25000 1.00000
  N7 N 0.65455 0.84545 0.25000 1.00000
  N8 N 0.84545 0.65455 0.75000 1.00000
Get direct link