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KSm2(CN3)2

Alexandria ALEX

Alex-ID: agm004576151 · Space group: C2/m (#12)

Basic Information

Formula
KSm2(CN3)2
Alex-ID
agm004576151
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.46
ų
Cell a
6.3113
Å
Cell b
6.0300
Å
Cell c
6.2966
Å
α angle
110.88
°
β angle
90.00
°
γ angle
58.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSm2(CN3)2
K
1.00 · 9.1%
Sm
2.00 · 18.2%
C
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3958
eV/atom
Formation energy
-0.5637
eV/atom
Corrected total energy
-82.9124
eV
Raw total energy
-82.9124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0447
eV
DOS at Fermi level
3.4624
Total magnetisation
0.9696
μB

Additional Information

Prototype ID

AB2C2D6_23_spg12

Decomposition

Sm2(CN2)3 K2CN2 SmN KN3

Computed at

2022-06-23 07:59:18.621495

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: agm004576151).

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 agm004576151
data_agm004576151
_cell_length_a     6.31127
_cell_length_b     6.03004
_cell_length_c     6.29658
_cell_angle_alpha  110.87893
_cell_angle_beta   89.99727
_cell_angle_gamma  58.43661
_cell_volume       185.45836
_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
  K1 K 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.82934 0.34147 0.80064 1.00000
  Sm2 Sm 0.17066 0.65853 0.19936 1.00000
  C1 C 0.16742 0.66532 0.74513 1.00000
  C2 C 0.83258 0.33468 0.25487 1.00000
  N1 N 0.39156 0.57379 0.80845 1.00000
  N2 N 0.96483 0.42672 0.19181 1.00000
  N3 N 0.08104 0.83791 0.63415 1.00000
  N4 N 0.03517 0.57328 0.80819 1.00000
  N5 N 0.91896 0.16209 0.36585 1.00000
  N6 N 0.60844 0.42621 0.19155 1.00000
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