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YNi9Sb2

Alexandria ALEX

Alex-ID: agm003537585 · Space group: R-3m (#166)

Basic Information

Formula
YNi9Sb2
Alex-ID
agm003537585
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
168.02
ų
Cell a
4.9045
Å
Cell b
4.9045
Å
Cell c
8.5484
Å
α angle
73.33
°
β angle
73.33
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YNi9Sb2
Y
1.00 · 8.3%
Ni
9.00 · 75.0%
Sb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-0.1640
eV/atom
Corrected total energy
-68.7302
eV
Raw total energy
-68.7302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4554
Total magnetisation
1.3759
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

Ni3Sb YNiSb Ni

Computed at

2022-03-19 02:48:57.802704

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: agm003537585).

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 agm003537585
data_agm003537585
_cell_length_a     4.90447
_cell_length_b     4.90447
_cell_length_c     8.54843
_cell_angle_alpha  73.32971
_cell_angle_beta   73.32971
_cell_angle_gamma  60.00000
_cell_volume       168.02118
_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
  Ni1 Ni 0.66651 0.66651 0.00047 1.00000
  Ni2 Ni 0.33349 0.33349 0.99953 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ni4 Ni 0.41576 0.41576 0.24966 1.00000
  Ni5 Ni 0.91883 0.41576 0.24966 1.00000
  Ni6 Ni 0.41576 0.91883 0.24966 1.00000
  Ni7 Ni 0.58424 0.58424 0.75034 1.00000
  Ni8 Ni 0.58424 0.08117 0.75034 1.00000
  Ni9 Ni 0.08117 0.58424 0.75034 1.00000
  Sb1 Sb 0.86758 0.86758 0.39726 1.00000
  Sb2 Sb 0.13242 0.13242 0.60274 1.00000
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