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YSiNi11

Alexandria ALEX

Alex-ID: agm005693892 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
YSiNi11
Alex-ID
agm005693892
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.43
ų
Cell a
4.6753
Å
Cell b
6.2038
Å
Cell c
6.2459
Å
α angle
82.49
°
β angle
68.02
°
γ angle
69.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YSiNi11
Y
1.00 · 7.7%
Si
1.00 · 7.7%
Ni
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.2630
eV/atom
Corrected total energy
-78.9282
eV
Raw total energy
-78.9282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
20.4347
Total magnetisation
2.5153
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

YNi5 YSi2Ni9 Ni

Computed at

2023-06-29 15:43:43.436552

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: agm005693892).

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 agm005693892
data_agm005693892
_cell_length_a     4.67527
_cell_length_b     6.20385
_cell_length_c     6.24592
_cell_angle_alpha  82.49356
_cell_angle_beta   68.02106
_cell_angle_gamma  69.57076
_cell_volume       157.42808
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.28503 0.22713 0.22268 1.00000
  Ni2 Ni 0.71497 0.77287 0.77732 1.00000
  Ni3 Ni 0.49230 0.77287 0.22268 1.00000
  Ni4 Ni 0.50770 0.22713 0.77732 1.00000
  Ni5 Ni 0.34359 0.64601 0.64613 1.00000
  Ni6 Ni 0.65641 0.35399 0.35387 1.00000
  Ni7 Ni 0.01027 0.35399 0.64613 1.00000
  Ni8 Ni 0.98973 0.64601 0.35387 1.00000
  Ni9 Ni 0.00000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
  Ni11 Ni 0.00000 0.00000 0.50000 1.00000
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