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Sm3ZnSi3

Alexandria ALEX

Alex-ID: agm005963936 · Space group: Imm2 (#44)

Basic Information

Formula
Sm3ZnSi3
Alex-ID
agm005963936
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
155.83
ų
Cell a
3.9926
Å
Cell b
4.3018
Å
Cell c
9.5354
Å
α angle
103.04
°
β angle
102.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3ZnSi3
Sm
3.00 · 42.9%
Zn
1.00 · 14.3%
Si
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.6945
eV/atom
Corrected total energy
-36.5794
eV
Raw total energy
-36.5794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0290
eV
DOS at Fermi level
4.9456
Total magnetisation
0.4606
μB

Additional Information

Prototype ID

AB3C3_76_spg44

Decomposition

SmZnSi SmSi

Computed at

2023-08-06 17:22:20.414349

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: agm005963936).

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 agm005963936
data_agm005963936
_cell_length_a     3.99260
_cell_length_b     4.30180
_cell_length_c     9.53539
_cell_angle_alpha  103.03642
_cell_angle_beta   102.08469
_cell_angle_gamma  90.00000
_cell_volume       155.82538
_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 0.31391 0.81391 0.62782 1.00000
  Sm2 Sm 0.68396 0.18396 0.36792 1.00000
  Sm3 Sm 0.00407 0.00407 0.00814 1.00000
  Zn1 Zn 0.43322 0.43322 0.86645 1.00000
  Si1 Si 0.14277 0.64277 0.28554 1.00000
  Si2 Si 0.85763 0.35763 0.71527 1.00000
  Si3 Si 0.56443 0.56443 0.12886 1.00000
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