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Zn5InNi6

Alexandria ALEX

Alex-ID: agm006099239 · Space group: Immm (#71)

Basic Information

Formula
Zn5InNi6
Alex-ID
agm006099239
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
152.63
ų
Cell a
3.8827
Å
Cell b
7.0264
Å
Cell c
7.0264
Å
α angle
113.07
°
β angle
106.04
°
γ angle
106.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5InNi6
Ni
6.00 · 50.0%
Zn
5.00 · 41.7%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-0.1953
eV/atom
Corrected total energy
-46.2082
eV
Raw total energy
-46.2082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

InNi ZnNi

Computed at

2023-09-02 14:00:58.825798

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: agm006099239).

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 agm006099239
data_agm006099239
_cell_length_a     3.88275
_cell_length_b     7.02637
_cell_length_c     7.02637
_cell_angle_alpha  113.06865
_cell_angle_beta   106.03943
_cell_angle_gamma  106.03944
_cell_volume       152.62725
_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 0.25657 0.08698 0.42617 1.00000
  Ni2 Ni 0.74343 0.57383 0.91302 1.00000
  Ni3 Ni 0.76575 0.26575 0.26575 1.00000
  Ni4 Ni 0.23425 0.73425 0.73425 1.00000
  Ni5 Ni 0.25657 0.42617 0.08698 1.00000
  Ni6 Ni 0.74343 0.91302 0.57383 1.00000
  Zn1 Zn 0.50000 0.17003 0.82997 1.00000
  Zn2 Zn 0.00000 0.33099 0.66901 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Zn4 Zn 1.00000 0.66901 0.33099 1.00000
  Zn5 Zn 0.50000 0.82997 0.17003 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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