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CaNb2(PbN2)3

Alexandria ALEX

Alex-ID: agm047809720 · Space group: C2/m (#12)

Basic Information

Formula
CaNb2(PbN2)3
Alex-ID
agm047809720
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.02
ų
Cell a
5.8668
Å
Cell b
5.8668
Å
Cell c
6.2745
Å
α angle
82.24
°
β angle
82.24
°
γ angle
119.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNb2(PbN2)3
Ca
1.00 · 8.3%
Nb
2.00 · 16.7%
Pb
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3183
eV/atom
Formation energy
-0.3866
eV/atom
Corrected total energy
-85.6208
eV
Raw total energy
-85.6208
eV

Electronic Structure

Indirect band gap
0.5864
eV
Direct band gap
0.7206
eV
DOS at Fermi level
-0.0625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ca2NbN3 Nb5N6 CaN6 Pb

Computed at

2024-10-15 12:20:37.191457

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: agm047809720).

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 agm047809720
data_agm047809720
_cell_length_a     5.86683
_cell_length_b     5.86683
_cell_length_c     6.27447
_cell_angle_alpha  82.23989
_cell_angle_beta   82.23989
_cell_angle_gamma  119.53521
_cell_volume       181.01885
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.65333 0.34667 0.50000 1.00000
  Nb2 Nb 0.34667 0.65333 0.50000 1.00000
  Pb1 Pb 0.83236 0.16764 0.00000 1.00000
  Pb2 Pb 0.16764 0.83236 0.00000 1.00000
  Pb3 Pb 0.50000 0.50000 0.00000 1.00000
  N1 N 0.54407 0.91689 0.70411 1.00000
  N2 N 0.68984 0.68984 0.32549 1.00000
  N3 N 0.45593 0.08311 0.29589 1.00000
  N4 N 0.91689 0.54407 0.70411 1.00000
  N5 N 0.31016 0.31016 0.67451 1.00000
  N6 N 0.08311 0.45593 0.29589 1.00000
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