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HEAS Data Platform · Materials Science Database

Sm5Si3C

Alexandria ALEX

Alex-ID: agm005235336 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Sm5Si3C
Alex-ID
agm005235336
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
431.73
ų
Cell a
8.6623
Å
Cell b
8.6623
Å
Cell c
6.6437
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Si3C
Sm
10.00 · 55.6%
Si
6.00 · 33.3%
C
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-0.5106
eV/atom
Corrected total energy
-107.4128
eV
Raw total energy
-107.4128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3814
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

Sm3Si2 Sm4C5 SmSi

Computed at

2023-05-07 12:45:23.071347

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: agm005235336).

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 agm005235336
data_agm005235336
_cell_length_a     8.66235
_cell_length_b     8.66235
_cell_length_c     6.64365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       431.72632
_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 0.66667 0.33333 0.00000 1.00000
  Sm2 Sm 0.33333 0.66667 0.00000 1.00000
  Sm3 Sm 0.33333 0.66667 0.50000 1.00000
  Sm4 Sm 0.66667 0.33333 0.50000 1.00000
  Sm5 Sm 0.77655 0.77655 0.75000 1.00000
  Sm6 Sm 0.22345 0.00000 0.75000 1.00000
  Sm7 Sm 0.00000 0.22345 0.75000 1.00000
  Sm8 Sm 0.22345 0.22345 0.25000 1.00000
  Sm9 Sm 0.77655 0.00000 0.25000 1.00000
  Sm10 Sm 0.00000 0.77655 0.25000 1.00000
  Si1 Si 0.41171 0.41171 0.75000 1.00000
  Si2 Si 0.58829 0.00000 0.75000 1.00000
  Si3 Si 0.00000 0.58829 0.75000 1.00000
  Si4 Si 0.58829 0.58829 0.25000 1.00000
  Si5 Si 0.41171 0.00000 0.25000 1.00000
  Si6 Si 0.00000 0.41171 0.25000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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