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ScPb(CN2)3

Alexandria ALEX

Alex-ID: agm021835993 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
ScPb(CN2)3
Alex-ID
agm021835993
Elements
4
Sites
11
Space group
R3 (#146)
Crystal system
trigonal
Volume
179.65
ų
Cell a
6.2151
Å
Cell b
6.2151
Å
Cell c
6.2151
Å
α angle
62.62
°
β angle
62.62
°
γ angle
62.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScPb(CN2)3
Sc
1.00 · 9.1%
Pb
1.00 · 9.1%
C
3.00 · 27.3%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
-0.3697
eV/atom
Corrected total energy
-89.4927
eV
Raw total energy
-89.4927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D6_127_spg146

Decomposition

PbCN2 Sc2(CN2)3 N2 C

Computed at

2024-06-27 06:11:20.476357

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: agm021835993).

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 agm021835993
data_agm021835993
_cell_length_a     6.21515
_cell_length_b     6.21515
_cell_length_c     6.21515
_cell_angle_alpha  62.61635
_cell_angle_beta   62.61635
_cell_angle_gamma  62.61635
_cell_volume       179.65081
_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 0.59619 0.59619 0.59619 1.00000
  Pb1 Pb 0.94994 0.94994 0.94994 1.00000
  C1 C 0.07710 0.52976 0.68912 1.00000
  C2 C 0.68912 0.07710 0.52976 1.00000
  C3 C 0.52976 0.68912 0.07710 1.00000
  N1 N 0.69073 0.95762 0.41597 1.00000
  N2 N 0.95762 0.41597 0.69073 1.00000
  N3 N 0.64920 0.68185 0.19381 1.00000
  N4 N 0.68185 0.19381 0.64920 1.00000
  N5 N 0.19381 0.64920 0.68185 1.00000
  N6 N 0.41597 0.69073 0.95762 1.00000
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