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Sm6CN2

Alexandria ALEX

Alex-ID: agm005757796 · Space group: C2/m (#12)

Basic Information

Formula
Sm6CN2
Alex-ID
agm005757796
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.41
ų
Cell a
3.6237
Å
Cell b
7.5272
Å
Cell c
8.3595
Å
α angle
106.12
°
β angle
102.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6CN2
Sm
6.00 · 66.7%
C
1.00 · 11.1%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.7691
eV/atom
Corrected total energy
-60.3920
eV
Raw total energy
-60.3920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
6.2178
Total magnetisation
2.1321
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

Sm6N5 Sm2C Sm

Computed at

2023-07-06 14:38:06.416589

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: agm005757796).

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 agm005757796
data_agm005757796
_cell_length_a     3.62371
_cell_length_b     7.52716
_cell_length_c     8.35955
_cell_angle_alpha  106.11953
_cell_angle_beta   102.51769
_cell_angle_gamma  90.00000
_cell_volume       213.40508
_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 0.33904 0.89712 0.67808 1.00000
  Sm2 Sm 0.00756 0.23623 0.01512 1.00000
  Sm3 Sm 0.67420 0.56542 0.34840 1.00000
  Sm4 Sm 0.99244 0.76377 0.98488 1.00000
  Sm5 Sm 0.66096 0.10288 0.32192 1.00000
  Sm6 Sm 0.32580 0.43458 0.65160 1.00000
  C1 C 0.50000 0.00000 0.00000 1.00000
  N1 N 0.83177 0.66417 0.66353 1.00000
  N2 N 0.16823 0.33583 0.33647 1.00000
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