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Zr3Ni3As4

Alexandria ALEX

Alex-ID: agm005681387 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Zr3Ni3As4
Alex-ID
agm005681387
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
328.52
ų
Cell a
7.5288
Å
Cell b
7.5288
Å
Cell c
7.5288
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Ni3As4
Zr
6.00 · 30.0%
Ni
6.00 · 30.0%
As
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-0.8394
eV/atom
Corrected total energy
-139.9765
eV
Raw total energy
-139.9765
eV

Electronic Structure

Indirect band gap
0.7767
eV
Direct band gap
1.0394
eV
DOS at Fermi level
-0.3782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

Zr2Ni4As3 ZrNiAs2 Zr2NiAs2

Computed at

2023-06-29 08:49:04.075973

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: agm005681387).

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 agm005681387
data_agm005681387
_cell_length_a     7.52884
_cell_length_b     7.52884
_cell_length_c     7.52884
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       328.52010
_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
  As1 As 1.00000 0.00000 0.33723 1.00000
  As2 As 0.50000 0.33723 0.50000 1.00000
  As3 As 0.66277 0.16277 0.16277 1.00000
  As4 As 1.00000 0.00000 0.83723 1.00000
  As5 As 0.83723 0.50000 1.00000 1.00000
  As6 As 0.50000 0.83723 0.50000 1.00000
  As7 As 0.33723 0.50000 1.00000 1.00000
  As8 As 0.16277 0.66277 0.66277 1.00000
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