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CaNb4Pb3N8

Alexandria ALEX

Alex-ID: agm044181353 · Space group: C2/m (#12)

Basic Information

Formula
CaNb4Pb3N8
Alex-ID
agm044181353
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.99
ų
Cell a
6.3812
Å
Cell b
6.3812
Å
Cell c
7.0054
Å
α angle
76.40
°
β angle
76.40
°
γ angle
59.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNb4Pb3N8
Ca
1.00 · 6.3%
Nb
4.00 · 25.0%
Pb
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2785
eV/atom
Formation energy
-0.5859
eV/atom
Corrected total energy
-126.3999
eV
Raw total energy
-126.3999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
2.3368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_17_spg2

Decomposition

Ca2NbN3 Nb5N6 CaN6 Pb

Computed at

2024-10-15 13:38:32.273538

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: agm044181353).

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 agm044181353
data_agm044181353
_cell_length_a     6.38119
_cell_length_b     6.38119
_cell_length_c     7.00536
_cell_angle_alpha  76.39681
_cell_angle_beta   76.39681
_cell_angle_gamma  59.24180
_cell_volume       235.98723
_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 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  Nb3 Nb 0.00000 0.00000 0.50000 1.00000
  Nb4 Nb 0.50000 0.00000 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
  N1 N 0.19323 0.69865 0.33189 1.00000
  N2 N 0.69232 0.69232 0.34016 1.00000
  N3 N 0.80637 0.80637 0.66101 1.00000
  N4 N 0.69865 0.19323 0.33189 1.00000
  N5 N 0.30135 0.80677 0.66811 1.00000
  N6 N 0.19363 0.19363 0.33899 1.00000
  N7 N 0.30768 0.30768 0.65984 1.00000
  N8 N 0.80677 0.30135 0.66811 1.00000
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