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Yb2Ni5B4

Alexandria ALEX

Alex-ID: agm002201018 · Space group: Fmmm (#69)

Basic Information

Formula
Yb2Ni5B4
Alex-ID
agm002201018
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
126.65
ų
Cell a
5.0459
Å
Cell b
5.2379
Å
Cell c
6.0213
Å
α angle
78.36
°
β angle
65.25
°
γ angle
61.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb2Ni5B4
Ni
5.00 · 45.5%
B
4.00 · 36.4%
Yb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.4100
eV/atom
Corrected total energy
-63.1915
eV
Raw total energy
-63.1915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0923
eV
DOS at Fermi level
5.9112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

Ni2B Yb2NiB10 Yb3Ni7B2

Computed at

2018-10-12 21:09:25

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: agm002201018).

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 agm002201018
data_agm002201018
_cell_length_a     5.04594
_cell_length_b     5.23789
_cell_length_c     6.02131
_cell_angle_alpha  78.36230
_cell_angle_beta   65.24737
_cell_angle_gamma  61.20072
_cell_volume       126.64652
_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
  Ni1 Ni 0.49999 0.00000 0.99999 1.00000
  Ni2 Ni 0.99999 0.50000 1.00000 1.00000
  Ni3 Ni 0.49999 0.49999 0.00000 1.00000
  Ni4 Ni 0.25009 0.49981 0.49995 1.00000
  Ni5 Ni 0.74988 0.50019 0.50005 1.00000
  B1 B 0.78844 0.68007 0.74312 1.00000
  B2 B 0.21152 0.31993 0.25688 1.00000
  B3 B 0.53149 0.68005 0.25689 1.00000
  B4 B 0.46848 0.31994 0.74310 1.00000
  Yb1 Yb 0.85653 0.00001 0.28690 1.00000
  Yb2 Yb 0.14344 0.99999 0.71310 1.00000
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