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Zr3Co3Ni

Alexandria ALEX

Alex-ID: agm005991944 · Space group: C2/m (#12)

Basic Information

Formula
Zr3Co3Ni
Alex-ID
agm005991944
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.75
ų
Cell a
6.3059
Å
Cell b
6.3059
Å
Cell c
5.5923
Å
α angle
85.10
°
β angle
85.10
°
γ angle
89.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Co3Ni
Zr
6.00 · 42.9%
Co
6.00 · 42.9%
Ni
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2067
eV/atom
Formation energy
-0.1480
eV/atom
Corrected total energy
-107.6709
eV
Raw total energy
-107.6709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
13.6449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_607_spg12

Decomposition

Zr3Co2Ni Zr3CoNi2 ZrCo2

Computed at

2023-08-04 22:34:27.341528

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: agm005991944).

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 agm005991944
data_agm005991944
_cell_length_a     6.30593
_cell_length_b     6.30593
_cell_length_c     5.59229
_cell_angle_alpha  85.10097
_cell_angle_beta   85.10096
_cell_angle_gamma  89.21264
_cell_volume       220.74944
_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 0.10034 0.10034 0.74058 1.00000
  Zr2 Zr 0.41304 0.04869 0.24387 1.00000
  Zr3 Zr 0.04869 0.41304 0.24387 1.00000
  Zr4 Zr 0.58696 0.95131 0.75613 1.00000
  Zr5 Zr 0.95131 0.58696 0.75613 1.00000
  Zr6 Zr 0.89966 0.89966 0.25942 1.00000
  Co1 Co 0.37238 0.37238 0.47234 1.00000
  Co2 Co 0.25702 0.74298 0.50000 1.00000
  Co3 Co 0.74298 0.25702 0.50000 1.00000
  Co4 Co 0.25081 0.74919 0.00000 1.00000
  Co5 Co 0.74919 0.25081 1.00000 1.00000
  Co6 Co 0.62762 0.62762 0.52766 1.00000
  Ni1 Ni 0.39425 0.39425 0.88284 1.00000
  Ni2 Ni 0.60575 0.60575 0.11716 1.00000
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