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HEAS Data Platform · Materials Science Database

Zr3Ni8

Alexandria ALEX

Alex-ID: agm005536613 · Space group: Pmmm (#47)

Basic Information

Formula
Zr3Ni8
Alex-ID
agm005536613
Elements
2
Sites
11
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
158.62
ų
Cell a
7.7975
Å
Cell b
4.8837
Å
Cell c
4.1660
Å
α angle
90.00
°
β angle
89.10
°
γ angle
89.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Ni8
Zr
3.00 · 27.3%
Ni
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2310
eV/atom
Formation energy
-0.2257
eV/atom
Corrected total energy
-74.3983
eV
Raw total energy
-74.3983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0411
eV
DOS at Fermi level
8.8652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_105_spg47

Decomposition

ZrNi ZrNi3

Computed at

2023-05-28 08:50:46.323583

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: agm005536613).

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 agm005536613
data_agm005536613
_cell_length_a     7.79752
_cell_length_b     4.88369
_cell_length_c     4.16602
_cell_angle_alpha  90.00380
_cell_angle_beta   89.09502
_cell_angle_gamma  89.68110
_cell_volume       158.62291
_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 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.20779 0.24023 0.00766 1.00000
  Ni2 Ni 0.20580 0.75860 0.00767 1.00000
  Ni3 Ni 0.16318 0.99968 0.51064 1.00000
  Ni4 Ni 0.32101 0.49978 0.50583 1.00000
  Ni5 Ni 0.67899 0.50022 0.49417 1.00000
  Ni6 Ni 0.83682 0.00032 0.48936 1.00000
  Ni7 Ni 0.79420 0.24140 0.99233 1.00000
  Ni8 Ni 0.79221 0.75977 0.99234 1.00000
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