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ZnNi3

Alexandria ALEX

Alex-ID: agm003190816 · Space group: C2/m (#12)

Basic Information

Formula
ZnNi3
Alex-ID
agm003190816
Elements
2
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
45.68
ų
Cell a
2.5478
Å
Cell b
4.3669
Å
Cell c
4.3632
Å
α angle
99.86
°
β angle
90.00
°
γ angle
106.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNi3
Ni
3.00 · 75.0%
Zn
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.1001
eV/atom
Corrected total energy
-19.0301
eV
Raw total energy
-19.0301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
5.5675
Total magnetisation
0.5850
μB

Additional Information

Prototype ID

AB3_23_spg12

Decomposition

ZnNi Ni

Computed at

2021-12-04 15:09:53

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: agm003190816).

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 agm003190816
data_agm003190816
_cell_length_a     2.54777
_cell_length_b     4.36686
_cell_length_c     4.36323
_cell_angle_alpha  99.85578
_cell_angle_beta   90.00000
_cell_angle_gamma  106.96075
_cell_volume       45.68324
_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 0.99819 0.99637 0.99349 1.00000
  Ni2 Ni 0.50181 0.00363 0.50651 1.00000
  Ni3 Ni 0.25000 0.50000 0.75000 1.00000
  Zn1 Zn 0.75000 0.50000 0.25000 1.00000
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