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HEAS Data Platform · Materials Science Database

Sm4Si9Ni7

Alexandria ALEX

Alex-ID: agm005266307 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Sm4Si9Ni7
Alex-ID
agm005266307
Elements
3
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
310.48
ų
Cell a
7.9634
Å
Cell b
7.9634
Å
Cell c
5.6623
Å
α angle
69.51
°
β angle
69.51
°
γ angle
91.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Si9Ni7
Sm
4.00 · 20.0%
Si
9.00 · 45.0%
Ni
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.7725
eV/atom
Corrected total energy
-123.6385
eV
Raw total energy
-123.6385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0854
eV
DOS at Fermi level
9.2151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7C9_4_spg5

Decomposition

Sm2Si5Ni3 Sm(SiNi)2

Computed at

2023-05-08 14:18:41.323708

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: agm005266307).

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 agm005266307
data_agm005266307
_cell_length_a     7.96342
_cell_length_b     7.96342
_cell_length_c     5.66235
_cell_angle_alpha  69.50761
_cell_angle_beta   69.50761
_cell_angle_gamma  91.53734
_cell_volume       310.47505
_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 0.11205 0.37303 0.51234 1.00000
  Sm2 Sm 0.89471 0.63578 0.98762 1.00000
  Sm3 Sm 0.62697 0.88795 0.48766 1.00000
  Sm4 Sm 0.36422 0.10529 0.01238 1.00000
  Si1 Si 0.76209 0.54324 0.59521 1.00000
  Si2 Si 0.25073 0.47100 0.89967 1.00000
  Si3 Si 0.45676 0.23791 0.40479 1.00000
  Si4 Si 0.52900 0.74927 0.10033 1.00000
  Si5 Si 0.99980 0.00020 0.00000 1.00000
  Si6 Si 0.99003 0.00997 0.50000 1.00000
  Si7 Si 0.73433 0.26567 0.00000 1.00000
  Si8 Si 0.73867 0.26133 0.50000 1.00000
  Si9 Si 0.26474 0.73526 0.50000 1.00000
  Ni1 Ni 0.01567 0.76359 0.36958 1.00000
  Ni2 Ni 0.98067 0.25202 0.12938 1.00000
  Ni3 Ni 0.23641 0.98433 0.63042 1.00000
  Ni4 Ni 0.74798 0.01933 0.87062 1.00000
  Ni5 Ni 0.50589 0.49411 0.50000 1.00000
  Ni6 Ni 0.51385 0.48615 0.00000 1.00000
  Ni7 Ni 0.27541 0.72459 0.00000 1.00000
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