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Y(Ni5B)2

Alexandria ALEX

Alex-ID: agm003385912 · Space group: Fmmm (#69)

Basic Information

Formula
Y(Ni5B)2
Alex-ID
agm003385912
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
144.13
ų
Cell a
4.5810
Å
Cell b
6.2241
Å
Cell c
5.8992
Å
α angle
81.79
°
β angle
67.15
°
γ angle
68.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Ni5B)2
Y
1.00 · 7.7%
Ni
10.00 · 76.9%
B
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1484
eV/atom
Formation energy
-0.1544
eV/atom
Corrected total energy
-79.6635
eV
Raw total energy
-79.6635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9620
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

YNi4B YNi5 Ni3B

Computed at

2022-02-12 11:19:15.518609

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: agm003385912).

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 agm003385912
data_agm003385912
_cell_length_a     4.58099
_cell_length_b     6.22412
_cell_length_c     5.89921
_cell_angle_alpha  81.78519
_cell_angle_beta   67.15303
_cell_angle_gamma  68.40751
_cell_volume       144.12805
_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 0.34417 0.64064 0.67103 1.00000
  Ni2 Ni 0.65583 0.35936 0.32897 1.00000
  Ni3 Ni 0.98480 0.35936 0.67103 1.00000
  Ni4 Ni 0.01520 0.64064 0.32897 1.00000
  Ni5 Ni 0.00000 0.00000 0.50000 1.00000
  Ni6 Ni 0.50000 0.00000 0.50000 1.00000
  Ni7 Ni 0.26756 0.25056 0.21431 1.00000
  Ni8 Ni 0.73244 0.74944 0.78569 1.00000
  Ni9 Ni 0.51812 0.74944 0.21431 1.00000
  Ni10 Ni 0.48188 0.25056 0.78569 1.00000
  B1 B 0.00000 0.50000 0.00000 1.00000
  B2 B 0.50000 0.50000 0.00000 1.00000
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