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Sm3Si4Ni7

Alexandria ALEX

Alex-ID: agm005696246 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Si4Ni7
Alex-ID
agm005696246
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.25
ų
Cell a
3.9611
Å
Cell b
7.7974
Å
Cell c
7.7573
Å
α angle
71.07
°
β angle
75.21
°
γ angle
75.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Si4Ni7
Sm
3.00 · 21.4%
Si
4.00 · 28.6%
Ni
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-0.6322
eV/atom
Corrected total energy
-85.2001
eV
Raw total energy
-85.2001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_60_spg12

Decomposition

Sm3(SiNi)4 SmSiNi4 Sm(SiNi)2

Computed at

2023-06-29 17:54:50.527594

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: agm005696246).

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 agm005696246
data_agm005696246
_cell_length_a     3.96106
_cell_length_b     7.79737
_cell_length_c     7.75725
_cell_angle_alpha  71.06982
_cell_angle_beta   75.20786
_cell_angle_gamma  75.28568
_cell_volume       215.24775
_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 0.31720 0.18633 0.17927 1.00000
  Sm2 Sm 0.68280 0.81367 0.82073 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.67155 0.47593 0.18097 1.00000
  Si2 Si 0.32845 0.52407 0.81903 1.00000
  Si3 Si 0.88724 0.89485 0.33066 1.00000
  Si4 Si 0.11276 0.10515 0.66934 1.00000
  Ni1 Ni 0.30857 0.85445 0.52841 1.00000
  Ni2 Ni 0.50043 0.22732 0.77181 1.00000
  Ni3 Ni 0.86677 0.36444 0.90201 1.00000
  Ni4 Ni 0.69143 0.14555 0.47159 1.00000
  Ni5 Ni 0.13323 0.63556 0.09799 1.00000
  Ni6 Ni 0.00000 0.00000 0.00000 1.00000
  Ni7 Ni 0.49957 0.77268 0.22819 1.00000
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