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Nb5PbC6

Alexandria ALEX

Alex-ID: agm067154337 · Space group: C2/m (#12)

Basic Information

Formula
Nb5PbC6
Alex-ID
agm067154337
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.02
ų
Cell a
5.6243
Å
Cell b
5.6243
Å
Cell c
5.6696
Å
α angle
80.57
°
β angle
80.57
°
γ angle
119.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5PbC6
Nb
5.00 · 41.7%
Pb
1.00 · 8.3%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5791
eV/atom
Formation energy
0.1455
eV/atom
Corrected total energy
-107.6541
eV
Raw total energy
-107.6541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_49_spg12

Decomposition

Nb6C5 C Pb

Computed at

2024-10-15 09:28:27.621353

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: agm067154337).

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 agm067154337
data_agm067154337
_cell_length_a     5.62435
_cell_length_b     5.62435
_cell_length_c     5.66962
_cell_angle_alpha  80.56624
_cell_angle_beta   80.56624
_cell_angle_gamma  119.83719
_cell_volume       147.02150
_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
  Nb1 Nb 0.16461 0.83539 0.50000 1.00000
  Nb2 Nb 0.33187 0.66813 0.00000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  Nb4 Nb 0.66813 0.33187 0.00000 1.00000
  Nb5 Nb 0.83539 0.16461 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  C1 C 0.56523 0.91099 0.26271 1.00000
  C2 C 0.08901 0.43477 0.73729 1.00000
  C3 C 0.73984 0.73984 0.74059 1.00000
  C4 C 0.26016 0.26016 0.25941 1.00000
  C5 C 0.91099 0.56523 0.26271 1.00000
  C6 C 0.43477 0.08901 0.73729 1.00000
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