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Sm6Sn2C

Alexandria ALEX

Alex-ID: agm005777698 · Space group: Fm-3m (#225)

Basic Information

Formula
Sm6Sn2C
Alex-ID
agm005777698
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
497.80
ų
Cell a
7.0560
Å
Cell b
7.0558
Å
Cell c
9.9990
Å
α angle
90.00
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Sn2C
Sm
12.00 · 66.7%
Sn
4.00 · 22.2%
C
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.4651
eV/atom
Corrected total energy
-99.5132
eV
Raw total energy
-99.5132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
13.8182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Sm5Sn3 Sm3SnC Sm

Computed at

2023-07-06 15:49:44.825159

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: agm005777698).

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 agm005777698
data_agm005777698
_cell_length_a     7.05600
_cell_length_b     7.05575
_cell_length_c     9.99900
_cell_angle_alpha  90.00000
_cell_angle_beta   90.01648
_cell_angle_gamma  90.00000
_cell_volume       497.80379
_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 0.00029 0.00005 0.25431 1.00000
  Sm2 Sm 0.75420 0.75392 0.49974 1.00000
  Sm3 Sm 0.74619 0.74569 0.00021 1.00000
  Sm4 Sm 0.75381 0.24569 0.49979 1.00000
  Sm5 Sm 0.74580 0.25392 0.00026 1.00000
  Sm6 Sm 0.49971 0.50005 0.24569 1.00000
  Sm7 Sm 0.99971 0.99995 0.74569 1.00000
  Sm8 Sm 0.24580 0.24608 0.50026 1.00000
  Sm9 Sm 0.25381 0.25431 0.99979 1.00000
  Sm10 Sm 0.24619 0.75431 0.50021 1.00000
  Sm11 Sm 0.25420 0.74608 0.99974 1.00000
  Sm12 Sm 0.50029 0.49995 0.75431 1.00000
  Sn1 Sn 0.99983 0.50001 0.74992 1.00000
  Sn2 Sn 0.50017 0.00001 0.75008 1.00000
  Sn3 Sn 0.49983 0.99999 0.24992 1.00000
  Sn4 Sn 0.00017 0.49999 0.25008 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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