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Y2(NiB2)3

Alexandria ALEX

Alex-ID: agm005607234 · Space group: Cmmm (#65)

Basic Information

Formula
Y2(NiB2)3
Alex-ID
agm005607234
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
116.79
ų
Cell a
3.4843
Å
Cell b
5.8080
Å
Cell c
5.8080
Å
α angle
96.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2(NiB2)3
Y
2.00 · 18.2%
Ni
3.00 · 27.3%
B
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.5571
eV/atom
Corrected total energy
-76.4701
eV
Raw total energy
-76.4701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0475
eV
DOS at Fermi level
4.7545
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B3C6_20_spg65

Decomposition

YNiB4 Y(NiB)2

Computed at

2023-06-12 07:56:30.054310

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: agm005607234).

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 agm005607234
data_agm005607234
_cell_length_a     3.48428
_cell_length_b     5.80805
_cell_length_c     5.80805
_cell_angle_alpha  96.46220
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.78986
_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 0.27536 0.72464 1.00000
  Y2 Y 0.00000 0.72464 0.27536 1.00000
  Ni1 Ni 0.00000 0.22768 0.22768 1.00000
  Ni2 Ni 0.00000 0.77232 0.77232 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.38688 0.38688 1.00000
  B2 B 0.50000 0.61312 0.61312 1.00000
  B3 B 0.50000 0.08563 0.38585 1.00000
  B4 B 0.50000 0.91437 0.61415 1.00000
  B5 B 0.50000 0.38585 0.08563 1.00000
  B6 B 0.50000 0.61415 0.91437 1.00000
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