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Ba2ZnIn6Ni

Alexandria ALEX

Alex-ID: agm004931376 · Space group: R-3m (#166)

Basic Information

Formula
Ba2ZnIn6Ni
Alex-ID
agm004931376
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
288.15
ų
Cell a
7.0877
Å
Cell b
7.7978
Å
Cell c
7.1041
Å
α angle
62.55
°
β angle
60.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ZnIn6Ni
Ba
2.00 · 20.0%
Zn
1.00 · 10.0%
In
6.00 · 60.0%
Ni
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1250
eV/atom
Formation energy
-0.2262
eV/atom
Corrected total energy
-29.7878
eV
Raw total energy
-29.7878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
3.3883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_413_spg2

Decomposition

BaIn4 ZnNi BaIn2

Computed at

2022-07-27 19:14:12.085623

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: agm004931376).

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 agm004931376
data_agm004931376
_cell_length_a     7.08771
_cell_length_b     7.79782
_cell_length_c     7.10415
_cell_angle_alpha  62.54829
_cell_angle_beta   60.07522
_cell_angle_gamma  90.00200
_cell_volume       288.15333
_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
  Ba1 Ba 0.79330 0.37714 0.41325 1.00000
  Ba2 Ba 0.20671 0.62286 0.58674 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  In1 In 0.24288 0.16644 0.51241 1.00000
  In2 In 0.75342 0.83294 0.92636 1.00000
  In3 In 0.32000 0.83270 0.92464 1.00000
  In4 In 0.68000 0.16730 0.07537 1.00000
  In5 In 0.24658 0.16706 0.07365 1.00000
  In6 In 0.75712 0.83356 0.48759 1.00000
  Ni1 Ni 1.00000 1.00000 0.00000 1.00000
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