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Sm2Si4W3

Alexandria ALEX

Alex-ID: agm005679063 · Space group: P2_1/c (#14)

Basic Information

Formula
Sm2Si4W3
Alex-ID
agm005679063
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
312.16
ų
Cell a
6.8615
Å
Cell b
6.8979
Å
Cell c
6.9770
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Si4W3
Sm
4.00 · 22.2%
Si
8.00 · 44.4%
W
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4761
eV/atom
Corrected total energy
-148.5669
eV
Raw total energy
-148.5669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
8.1400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Sm2Si4W3

Computed at

2023-06-28 08:45:53.893733

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: agm005679063).

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 agm005679063
data_agm005679063
_cell_length_a     6.86149
_cell_length_b     6.89785
_cell_length_c     6.97697
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.03693
_cell_volume       312.15694
_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 0.56091 0.18839 0.33143 1.00000
  Sm2 Sm 0.93909 0.81161 0.83143 1.00000
  Sm3 Sm 0.43909 0.81161 0.66857 1.00000
  Sm4 Sm 0.06091 0.18839 0.16857 1.00000
  Si1 Si 0.86911 0.09243 0.54784 1.00000
  Si2 Si 0.63089 0.90757 0.04784 1.00000
  Si3 Si 0.13089 0.90757 0.45216 1.00000
  Si4 Si 0.36911 0.09243 0.95216 1.00000
  Si5 Si 0.87346 0.50605 0.13248 1.00000
  Si6 Si 0.62654 0.49395 0.63248 1.00000
  Si7 Si 0.12654 0.49395 0.86752 1.00000
  Si8 Si 0.37346 0.50605 0.36752 1.00000
  W1 W 0.00000 0.50000 0.50000 1.00000
  W2 W 0.50000 0.50000 0.00000 1.00000
  W3 W 0.74828 0.25435 0.84129 1.00000
  W4 W 0.75172 0.74565 0.34129 1.00000
  W5 W 0.25172 0.74565 0.15871 1.00000
  W6 W 0.24828 0.25435 0.65871 1.00000
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