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Sm2Pb(CN3)2

Alexandria ALEX

Alex-ID: agm004576142 · Space group: P-1 (#2)

Basic Information

Formula
Sm2Pb(CN3)2
Alex-ID
agm004576142
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
149.04
ų
Cell a
6.5639
Å
Cell b
5.1997
Å
Cell c
5.3192
Å
α angle
100.31
°
β angle
73.56
°
γ angle
65.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Pb(CN3)2
Sm
2.00 · 18.2%
Pb
1.00 · 9.1%
C
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3385
eV/atom
Formation energy
-0.5198
eV/atom
Corrected total energy
-85.0361
eV
Raw total energy
-85.0361
eV

Electronic Structure

Indirect band gap
0.2738
eV
Direct band gap
0.4127
eV
DOS at Fermi level
0.2624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_28_spg2

Decomposition

PbN2 Sm2(CN2)3 Pb SmN

Computed at

2022-06-23 08:47:37.633267

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: agm004576142).

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 agm004576142
data_agm004576142
_cell_length_a     6.56391
_cell_length_b     5.19967
_cell_length_c     5.31922
_cell_angle_alpha  100.30631
_cell_angle_beta   73.55766
_cell_angle_gamma  65.50436
_cell_volume       149.04092
_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
  Sm1 Sm 0.81585 0.42562 0.79121 1.00000
  Sm2 Sm 0.18415 0.57438 0.20879 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
  C1 C 0.25717 0.72751 0.72677 1.00000
  C2 C 0.74283 0.27249 0.27323 1.00000
  N1 N 0.39905 0.74111 0.86345 1.00000
  N2 N 0.83572 0.46842 0.27124 1.00000
  N3 N 0.19848 0.91113 0.56826 1.00000
  N4 N 0.16428 0.53158 0.72876 1.00000
  N5 N 0.80152 0.08887 0.43174 1.00000
  N6 N 0.60095 0.25889 0.13655 1.00000
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