Navigation

HEAS Data Platform · Materials Science Database

Zr2Co3Ni

Alexandria ALEX

Alex-ID: agm005683776 · Space group: R-3m (#166)

Basic Information

Formula
Zr2Co3Ni
Alex-ID
agm005683776
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
83.24
ų
Cell a
4.9084
Å
Cell b
4.9084
Å
Cell c
4.8945
Å
α angle
89.97
°
β angle
120.13
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Co3Ni
Zr
2.00 · 33.3%
Co
3.00 · 50.0%
Ni
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.3222
eV/atom
Corrected total energy
-46.1845
eV
Raw total energy
-46.1845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
7.5627
Total magnetisation
1.2276
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Zr3CoNi2 ZrCo2 ZrNi3

Computed at

2023-08-17 09:49:16.910596

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: agm005683776).

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 agm005683776
data_agm005683776
_cell_length_a     4.90838
_cell_length_b     4.90838
_cell_length_c     4.89451
_cell_angle_alpha  89.97372
_cell_angle_beta   120.12536
_cell_angle_gamma  119.99881
_cell_volume       83.24401
_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 0.75197 0.37585 0.12781 1.00000
  Zr2 Zr 0.24803 0.62415 0.87219 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
Get direct link