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GePbN2

Alexandria ALEX

Alex-ID: agm006231985 · Space group: Pbca (#61)

Alexandria Database API

Basic Information

Formula
GePbN2
Alex-ID
agm006231985
Elements
3
Sites
64
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
969.95
ų
Cell a
5.5185
Å
Cell b
10.9661
Å
Cell c
16.0277
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GePbN2
Ge
16.00 · 25.0%
Pb
16.00 · 25.0%
N
32.00 · 50.0%

Energy & Stability

Energy above hull
0.1938
eV/atom
Formation energy
0.0247
eV/atom
Corrected total energy
-386.1109
eV
Raw total energy
-386.1109
eV

Electronic Structure

Indirect band gap
1.6687
eV
Direct band gap
1.8190
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6973_spg61

Decomposition

PbN2 Pb Ge3N4

Computed at

2024-11-01 13:43:27

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: agm006231985).

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 agm006231985
data_agm006231985
_cell_length_a     5.51855
_cell_length_b     10.96611
_cell_length_c     16.02768
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       969.94725
_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 0.76522 0.00074 0.18840 1.00000
  Ge2 Ge 0.26522 0.49926 0.81160 1.00000
  Ge3 Ge 0.23478 0.50074 0.31160 1.00000
  Ge4 Ge 0.73478 0.99926 0.68840 1.00000
  Ge5 Ge 0.23478 0.99926 0.81160 1.00000
  Ge6 Ge 0.73478 0.50074 0.18840 1.00000
  Ge7 Ge 0.76522 0.49926 0.68840 1.00000
  Ge8 Ge 0.26522 0.00074 0.31160 1.00000
  Ge9 Ge 0.76441 0.26236 0.06252 1.00000
  Ge10 Ge 0.26441 0.23764 0.93748 1.00000
  Ge11 Ge 0.23559 0.76236 0.43748 1.00000
  Ge12 Ge 0.73559 0.73764 0.56252 1.00000
  Ge13 Ge 0.23559 0.73764 0.93748 1.00000
  Ge14 Ge 0.73559 0.76236 0.06252 1.00000
  Ge15 Ge 0.76441 0.23764 0.56252 1.00000
  Ge16 Ge 0.26441 0.26236 0.43748 1.00000
  Pb1 Pb 0.75919 0.99717 0.43542 1.00000
  Pb2 Pb 0.25919 0.50283 0.56458 1.00000
  Pb3 Pb 0.24081 0.49717 0.06458 1.00000
  Pb4 Pb 0.74081 0.00283 0.93542 1.00000
  Pb5 Pb 0.24081 0.00283 0.56458 1.00000
  Pb6 Pb 0.74081 0.49717 0.43542 1.00000
  Pb7 Pb 0.75919 0.50283 0.93542 1.00000
  Pb8 Pb 0.25919 0.99717 0.06458 1.00000
  Pb9 Pb 0.73139 0.25092 0.31505 1.00000
  Pb10 Pb 0.23139 0.24908 0.68495 1.00000
  Pb11 Pb 0.26861 0.75092 0.18495 1.00000
  Pb12 Pb 0.76861 0.74908 0.81505 1.00000
  Pb13 Pb 0.26861 0.74908 0.68495 1.00000
  Pb14 Pb 0.76861 0.75092 0.31505 1.00000
  Pb15 Pb 0.73139 0.24908 0.81505 1.00000
  Pb16 Pb 0.23139 0.25092 0.18495 1.00000
  N1 N 0.55842 0.45637 0.28565 1.00000
  N2 N 0.05842 0.04363 0.71435 1.00000
  N3 N 0.44158 0.95637 0.21435 1.00000
  N4 N 0.94158 0.54363 0.78565 1.00000
  N5 N 0.44158 0.54363 0.71435 1.00000
  N6 N 0.94158 0.95637 0.28565 1.00000
  N7 N 0.55842 0.04363 0.78565 1.00000
  N8 N 0.05842 0.45637 0.21435 1.00000
  N9 N 0.58677 0.30110 0.47345 1.00000
  N10 N 0.08677 0.19890 0.52655 1.00000
  N11 N 0.41323 0.80110 0.02655 1.00000
  N12 N 0.91323 0.69890 0.97345 1.00000
  N13 N 0.41323 0.69890 0.52655 1.00000
  N14 N 0.91323 0.80110 0.47345 1.00000
  N15 N 0.58677 0.19890 0.97345 1.00000
  N16 N 0.08677 0.30110 0.02655 1.00000
  N17 N 0.63310 0.41291 0.09446 1.00000
  N18 N 0.13310 0.08709 0.90554 1.00000
  N19 N 0.36690 0.91291 0.40554 1.00000
  N20 N 0.86690 0.58709 0.59446 1.00000
  N21 N 0.36690 0.58709 0.90554 1.00000
  N22 N 0.86690 0.91291 0.09446 1.00000
  N23 N 0.63310 0.08709 0.59446 1.00000
  N24 N 0.13310 0.41291 0.40554 1.00000
  N25 N 0.81434 0.16742 0.16120 1.00000
  N26 N 0.31434 0.33258 0.83880 1.00000
  N27 N 0.18566 0.66742 0.33880 1.00000
  N28 N 0.68566 0.83258 0.66120 1.00000
  N29 N 0.18566 0.83258 0.83880 1.00000
  N30 N 0.68566 0.66742 0.16120 1.00000
  N31 N 0.81434 0.33258 0.66120 1.00000
  N32 N 0.31434 0.16742 0.33880 1.00000
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