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Ba2ZnNi

Alexandria ALEX

Alex-ID: agm002869486 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Ba2ZnNi
Alex-ID
agm002869486
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
282.38
ų
Cell a
8.5527
Å
Cell b
8.5527
Å
Cell c
7.1747
Å
α angle
53.41
°
β angle
53.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ZnNi
Ni
2.00 · 25.0%
Zn
2.00 · 25.0%
Ba
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3953
eV/atom
Formation energy
0.2672
eV/atom
Corrected total energy
-19.6773
eV
Raw total energy
-19.6773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
9.2316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ba2ZnNi

Computed at

2016-03-16 07:34:53

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: agm002869486).

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 agm002869486
data_agm002869486
_cell_length_a     8.55273
_cell_length_b     8.55273
_cell_length_c     7.17471
_cell_angle_alpha  53.41372
_cell_angle_beta   53.41372
_cell_angle_gamma  90.00000
_cell_volume       282.37784
_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 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  Ba1 Ba 0.58503 0.12500 0.25000 1.00000
  Ba2 Ba 0.16497 0.62500 0.25000 1.00000
  Ba3 Ba 0.37500 0.41497 0.75000 1.00000
  Ba4 Ba 0.87500 0.83503 0.75000 1.00000
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