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YNi5

Alexandria ALEX

Alex-ID: agm002295403 · Space group: P6/mmm (#191)

Basic Information

Formula
YNi5
Alex-ID
agm002295403
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
81.74
ų
Cell a
4.8942
Å
Cell b
3.9391
Å
Cell c
4.8954
Å
α angle
90.00
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YNi5
Y
1.00 · 16.7%
Ni
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3105
eV/atom
Corrected total energy
-37.2453
eV
Raw total energy
-37.2453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3428
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB5_7_spg191

Decomposition

YNi5

Computed at

2018-09-12 04:18:18

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: agm002295403).

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 agm002295403
data_agm002295403
_cell_length_a     4.89418
_cell_length_b     3.93909
_cell_length_c     4.89538
_cell_angle_alpha  90.00000
_cell_angle_beta   119.98808
_cell_angle_gamma  90.00000
_cell_volume       81.74187
_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 0.91693 0.00000 0.00000 1.00000
  Ni1 Ni 0.25012 0.00000 0.66617 1.00000
  Ni2 Ni 0.58389 0.00000 0.33383 1.00000
  Ni3 Ni 0.41626 0.50000 1.00000 1.00000
  Ni4 Ni 0.91645 0.50000 0.50009 1.00000
  Ni5 Ni 0.41636 0.50000 0.49991 1.00000
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