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Sm6CN3

Alexandria ALEX

Alex-ID: agm006018331 · Space group: R3 (#146)

Basic Information

Formula
Sm6CN3
Alex-ID
agm006018331
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
198.54
ų
Cell a
6.1901
Å
Cell b
6.1901
Å
Cell c
6.9692
Å
α angle
63.63
°
β angle
63.63
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6CN3
Sm
6.00 · 60.0%
C
1.00 · 10.0%
N
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1380
eV/atom
Formation energy
-0.9153
eV/atom
Corrected total energy
-70.5759
eV
Raw total energy
-70.5759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4965
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C6_57_spg146

Decomposition

Sm6N5 Sm2C Sm

Computed at

2023-09-13 13:25:06

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: agm006018331).

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 agm006018331
data_agm006018331
_cell_length_a     6.19010
_cell_length_b     6.19010
_cell_length_c     6.96918
_cell_angle_alpha  63.63388
_cell_angle_beta   63.63389
_cell_angle_gamma  60.00000
_cell_volume       198.54041
_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 0.92771 0.56412 0.25040 1.00000
  Sm2 Sm 0.25776 0.92771 0.25040 1.00000
  Sm3 Sm 0.56412 0.25776 0.25040 1.00000
  Sm4 Sm 0.07326 0.42514 0.75034 1.00000
  Sm5 Sm 0.75127 0.07326 0.75034 1.00000
  Sm6 Sm 0.42514 0.75127 0.75034 1.00000
  C1 C 0.84028 0.84028 0.47917 1.00000
  N1 N 0.33854 0.33854 0.98437 1.00000
  N2 N 0.66135 0.66135 0.01594 1.00000
  N3 N 0.16056 0.16056 0.51831 1.00000
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