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Sm8Y6C

Alexandria ALEX

Alex-ID: agm072139146 · Space group: R-3 (#148)

Basic Information

Formula
Sm8Y6C
Alex-ID
agm072139146
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
478.55
ų
Cell a
8.1559
Å
Cell b
8.1559
Å
Cell c
8.1559
Å
α angle
72.26
°
β angle
72.26
°
γ angle
72.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Y6C
Sm
8.00 · 53.3%
Y
6.00 · 40.0%
C
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
0.0096
eV/atom
Corrected total energy
-85.6468
eV
Raw total energy
-85.6468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.3198
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_73_spg148

Decomposition

Sm2Y Y2C

Computed at

2024-10-05 14:10:21.151353

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: agm072139146).

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 agm072139146
data_agm072139146
_cell_length_a     8.15594
_cell_length_b     8.15594
_cell_length_c     8.15594
_cell_angle_alpha  72.25934
_cell_angle_beta   72.25934
_cell_angle_gamma  72.25934
_cell_volume       478.54555
_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 0.74095 0.74095 0.74095 1.00000
  Sm2 Sm 0.25905 0.25905 0.25905 1.00000
  Sm3 Sm 0.10255 0.68921 0.96580 1.00000
  Sm4 Sm 0.68921 0.96580 0.10255 1.00000
  Sm5 Sm 0.96580 0.10255 0.68921 1.00000
  Sm6 Sm 0.89745 0.31079 0.03420 1.00000
  Sm7 Sm 0.31079 0.03420 0.89745 1.00000
  Sm8 Sm 0.03420 0.89745 0.31079 1.00000
  Y1 Y 0.82023 0.52394 0.40291 1.00000
  Y2 Y 0.52394 0.40291 0.82023 1.00000
  Y3 Y 0.40291 0.82023 0.52394 1.00000
  Y4 Y 0.17977 0.47606 0.59709 1.00000
  Y5 Y 0.47606 0.59709 0.17977 1.00000
  Y6 Y 0.59709 0.17977 0.47606 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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