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Zn6Ni8B

Alexandria ALEX

Alex-ID: agm072964582 · Space group: R-3 (#148)

Basic Information

Formula
Zn6Ni8B
Alex-ID
agm072964582
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
176.43
ų
Cell a
5.8495
Å
Cell b
5.8495
Å
Cell c
5.8495
Å
α angle
72.21
°
β angle
72.21
°
γ angle
72.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn6Ni8B
Zn
6.00 · 40.0%
Ni
8.00 · 53.3%
B
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-0.1868
eV/atom
Corrected total energy
-63.4200
eV
Raw total energy
-63.4200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

ZnNi3B2 Zn3(Ni10B3)2 ZnNi

Computed at

2024-10-05 10:35:17.750256

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: agm072964582).

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 agm072964582
data_agm072964582
_cell_length_a     5.84949
_cell_length_b     5.84949
_cell_length_c     5.84949
_cell_angle_alpha  72.21332
_cell_angle_beta   72.21332
_cell_angle_gamma  72.21332
_cell_volume       176.43402
_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
  Zn1 Zn 0.16446 0.61893 0.45500 1.00000
  Zn2 Zn 0.45500 0.16446 0.61893 1.00000
  Zn3 Zn 0.61893 0.45500 0.16446 1.00000
  Zn4 Zn 0.83554 0.38107 0.54500 1.00000
  Zn5 Zn 0.54500 0.83554 0.38107 1.00000
  Zn6 Zn 0.38107 0.54500 0.83554 1.00000
  Ni1 Ni 0.25373 0.25373 0.25373 1.00000
  Ni2 Ni 0.74627 0.74627 0.74627 1.00000
  Ni3 Ni 0.88870 0.04790 0.33318 1.00000
  Ni4 Ni 0.33318 0.88870 0.04790 1.00000
  Ni5 Ni 0.04790 0.33318 0.88870 1.00000
  Ni6 Ni 0.11130 0.95210 0.66682 1.00000
  Ni7 Ni 0.66682 0.11130 0.95210 1.00000
  Ni8 Ni 0.95210 0.66682 0.11130 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
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