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Zr3Ni3Bi4

Alexandria ALEX

Alex-ID: agm005681535 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Zr3Ni3Bi4
Alex-ID
agm005681535
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
412.83
ų
Cell a
8.1245
Å
Cell b
8.1245
Å
Cell c
8.1245
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Ni3Bi4
Zr
6.00 · 30.0%
Ni
6.00 · 30.0%
Bi
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-0.3254
eV/atom
Corrected total energy
-123.5473
eV
Raw total energy
-123.5473
eV

Electronic Structure

Indirect band gap
0.4609
eV
Direct band gap
0.7249
eV
DOS at Fermi level
0.4828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

ZrBi2 ZrNi3

Computed at

2023-06-29 08:48:14.991471

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: agm005681535).

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 agm005681535
data_agm005681535
_cell_length_a     8.12450
_cell_length_b     8.12450
_cell_length_c     8.12450
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       412.82669
_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 0.62500 0.75000 0.87500 1.00000
  Zr2 Zr 0.87500 0.25000 0.62500 1.00000
  Zr3 Zr 0.12500 0.37500 0.25000 1.00000
  Zr4 Zr 0.37500 0.12500 0.75000 1.00000
  Zr5 Zr 0.25000 0.87500 0.12500 1.00000
  Zr6 Zr 0.75000 0.62500 0.37500 1.00000
  Ni1 Ni 0.12500 0.75000 0.37500 1.00000
  Ni2 Ni 0.37500 0.25000 0.12500 1.00000
  Ni3 Ni 0.62500 0.87500 0.25000 1.00000
  Ni4 Ni 0.87500 0.62500 0.75000 1.00000
  Ni5 Ni 0.25000 0.37500 0.62500 1.00000
  Ni6 Ni 0.75000 0.12500 0.87500 1.00000
  Bi1 Bi 1.00000 0.00000 0.32970 1.00000
  Bi2 Bi 0.50000 0.32970 0.50000 1.00000
  Bi3 Bi 0.67030 0.17030 0.17030 1.00000
  Bi4 Bi 1.00000 0.00000 0.82970 1.00000
  Bi5 Bi 0.82970 0.50000 0.00000 1.00000
  Bi6 Bi 0.50000 0.82970 0.50000 1.00000
  Bi7 Bi 0.32970 0.50000 0.00000 1.00000
  Bi8 Bi 0.17030 0.67030 0.67030 1.00000
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