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YSiNi

Alexandria ALEX

Alex-ID: agm005508937 · Space group: Cmcm (#63)

Basic Information

Formula
YSiNi
Alex-ID
agm005508937
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
206.48
ų
Cell a
3.6161
Å
Cell b
5.4272
Å
Cell c
10.5210
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YSiNi
Y
4.00 · 33.3%
Ni
4.00 · 33.3%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1111
eV/atom
Formation energy
-0.7060
eV/atom
Corrected total energy
-79.1522
eV
Raw total energy
-79.1522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
12.2007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_482_spg63

Decomposition

YSiNi

Computed at

2023-05-02 12:11:05

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: agm005508937).

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 agm005508937
data_agm005508937
_cell_length_a     3.61609
_cell_length_b     5.42723
_cell_length_c     10.52097
_cell_angle_alpha  90.00003
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.47800
_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 0.25000 0.25001 0.94823 1.00000
  Y2 Y 0.75000 0.24999 0.44823 1.00000
  Y3 Y 0.75000 0.74999 0.05177 1.00000
  Y4 Y 0.25000 0.75001 0.55177 1.00000
  Ni1 Ni 0.25000 0.00000 0.24998 1.00000
  Ni2 Ni 0.75000 0.49999 0.74999 1.00000
  Ni3 Ni 0.75000 1.00000 0.75002 1.00000
  Ni4 Ni 0.25000 0.50001 0.25001 1.00000
  Si1 Si 0.25000 0.24998 0.66685 1.00000
  Si2 Si 0.75000 0.25002 0.16685 1.00000
  Si3 Si 0.75000 0.75002 0.33315 1.00000
  Si4 Si 0.25000 0.74998 0.83315 1.00000
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