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ZrIn3Ni

Alexandria ALEX

Alex-ID: agm013397328 · Space group: P-1 (#2)

Basic Information

Formula
ZrIn3Ni
Alex-ID
agm013397328
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
213.63
ų
Cell a
5.7165
Å
Cell b
6.0340
Å
Cell c
6.2026
Å
α angle
88.87
°
β angle
92.33
°
γ angle
91.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrIn3Ni
Zr
2.00 · 20.0%
In
6.00 · 60.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1368
eV/atom
Formation energy
-0.1154
eV/atom
Corrected total energy
-46.4358
eV
Raw total energy
-46.4358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
5.1517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_650_spg11

Decomposition

ZrInNi In

Computed at

2024-07-11 07:50:47.201328

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: agm013397328).

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 agm013397328
data_agm013397328
_cell_length_a     5.71650
_cell_length_b     6.03402
_cell_length_c     6.20264
_cell_angle_alpha  88.87451
_cell_angle_beta   92.32848
_cell_angle_gamma  91.82557
_cell_volume       213.62943
_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
  Zr1 Zr 0.38647 0.73486 0.60694 1.00000
  Zr2 Zr 0.61353 0.26514 0.39306 1.00000
  In1 In 0.09027 0.50733 0.22147 1.00000
  In2 In 0.90973 0.49267 0.77853 1.00000
  In3 In 0.08093 0.00365 0.24366 1.00000
  In4 In 0.91907 0.99635 0.75634 1.00000
  In5 In 0.54293 0.76255 0.09316 1.00000
  In6 In 0.45707 0.23745 0.90684 1.00000
  Ni1 Ni 0.77861 0.72595 0.44567 1.00000
  Ni2 Ni 0.22139 0.27405 0.55433 1.00000
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