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Pb2C

Alexandria ALEX

Alex-ID: agm005509751 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pb2C
Alex-ID
agm005509751
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
567.17
ų
Cell a
8.3207
Å
Cell b
8.3207
Å
Cell c
9.4596
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb2C
Pb
8.00 · 66.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
1.1891
eV/atom
Formation energy
1.1891
eV/atom
Corrected total energy
-52.2936
eV
Raw total energy
-52.2936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
9.1507
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_1974_spg194

Decomposition

C Pb

Computed at

2023-03-29 15:05:37

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: agm005509751).

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 agm005509751
data_agm005509751
_cell_length_a     8.32066
_cell_length_b     8.32066
_cell_length_c     9.45955
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       567.17426
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  Pb3 Pb 0.84887 0.69774 0.25000 1.00000
  Pb4 Pb 0.15113 0.30226 0.75000 1.00000
  Pb5 Pb 0.30226 0.15113 0.25000 1.00000
  Pb6 Pb 0.84887 0.15113 0.25000 1.00000
  Pb7 Pb 0.15113 0.84887 0.75000 1.00000
  Pb8 Pb 0.69774 0.84887 0.75000 1.00000
  C1 C 0.33333 0.66667 0.81824 1.00000
  C2 C 0.66667 0.33333 0.31824 1.00000
  C3 C 0.66667 0.33333 0.18176 1.00000
  C4 C 0.33333 0.66667 0.68176 1.00000
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