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ZnNi3B2

Alexandria ALEX

Alex-ID: agm005271127 · Space group: C2/m (#12)

Basic Information

Formula
ZnNi3B2
Alex-ID
agm005271127
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.80
ų
Cell a
4.9782
Å
Cell b
4.9782
Å
Cell c
8.5030
Å
α angle
78.98
°
β angle
78.98
°
γ angle
33.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNi3B2
Zn
2.00 · 16.7%
Ni
6.00 · 50.0%
B
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2793
eV/atom
Corrected total energy
-67.3212
eV
Raw total energy
-67.3212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
3.9008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1677_spg12

Decomposition

ZnNi3B2

Computed at

2023-04-21 12:27:18.540638

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: agm005271127).

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 agm005271127
data_agm005271127
_cell_length_a     4.97819
_cell_length_b     4.97819
_cell_length_c     8.50301
_cell_angle_alpha  78.98409
_cell_angle_beta   78.98409
_cell_angle_gamma  33.44521
_cell_volume       113.80368
_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 0.86206 0.86206 0.52489 1.00000
  Zn2 Zn 0.13794 0.13794 0.47511 1.00000
  Ni1 Ni 0.78183 0.78183 0.25085 1.00000
  Ni2 Ni 0.21817 0.21817 0.74915 1.00000
  Ni3 Ni 0.50509 0.50509 0.28783 1.00000
  Ni4 Ni 0.49491 0.49491 0.71217 1.00000
  Ni5 Ni 0.36154 0.36154 0.00259 1.00000
  Ni6 Ni 0.63846 0.63846 0.99741 1.00000
  B1 B 0.84465 0.84465 0.81604 1.00000
  B2 B 0.15535 0.15535 0.18396 1.00000
  B3 B 0.98544 0.98544 0.11110 1.00000
  B4 B 0.01456 0.01456 0.88890 1.00000
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