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Sc6Pb3CN2

Alexandria ALEX

Alex-ID: agm077900997 · Space group: C2/m (#12)

Basic Information

Formula
Sc6Pb3CN2
Alex-ID
agm077900997
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.60
ų
Cell a
5.8224
Å
Cell b
5.8224
Å
Cell c
7.6925
Å
α angle
82.78
°
β angle
97.22
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Pb3CN2
Sc
6.00 · 50.0%
Pb
3.00 · 25.0%
C
1.00 · 8.3%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0586
eV/atom
Corrected total energy
-86.9464
eV
Raw total energy
-86.9464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0441
eV
DOS at Fermi level
4.4971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Sc4Pb2C Pb ScN

Computed at

2025-01-09 01:04:22

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: agm077900997).

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 agm077900997
data_agm077900997
_cell_length_a     5.82240
_cell_length_b     5.82240
_cell_length_c     7.69249
_cell_angle_alpha  82.77812
_cell_angle_beta   97.22188
_cell_angle_gamma  60.00542
_cell_volume       218.59867
_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
  Sc1 Sc 0.61188 0.05255 0.84152 1.00000
  Sc2 Sc 0.38812 0.94745 0.15848 1.00000
  Sc3 Sc 0.05255 0.61188 0.15848 1.00000
  Sc4 Sc 0.94745 0.38812 0.84152 1.00000
  Sc5 Sc 0.71703 0.28297 0.15861 1.00000
  Sc6 Sc 0.28297 0.71703 0.84139 1.00000
  Pb1 Pb 0.83390 0.83390 0.50000 1.00000
  Pb2 Pb 0.16610 0.16610 0.50000 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  N1 N 0.66665 0.66665 0.00000 1.00000
  N2 N 0.33335 0.33335 0.00000 1.00000
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