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Zr2Co3Ni

Alexandria ALEX

Alex-ID: agm034453785 · Space group: Amm2 (#38)

Basic Information

Formula
Zr2Co3Ni
Alex-ID
agm034453785
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
167.51
ų
Cell a
4.9187
Å
Cell b
4.9187
Å
Cell c
8.0220
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Co3Ni
Zr
4.00 · 33.3%
Co
6.00 · 50.0%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-0.3155
eV/atom
Corrected total energy
-92.2892
eV
Raw total energy
-92.2892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
13.4051
Total magnetisation
3.4401
μB

Additional Information

Prototype ID

AB2C3_6268_spg38

Decomposition

Zr3CoNi2 ZrCo2 ZrNi3

Computed at

2025-04-15 04:53:52

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: agm034453785).

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 agm034453785
data_agm034453785
_cell_length_a     4.91872
_cell_length_b     4.91872
_cell_length_c     8.02204
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.33837
_cell_volume       167.50539
_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 0.33280 0.66720 0.31314 1.00000
  Zr2 Zr 0.66591 0.33409 0.18537 1.00000
  Zr3 Zr 0.66591 0.33409 0.81463 1.00000
  Zr4 Zr 0.33280 0.66720 0.68686 1.00000
  Co1 Co 0.83623 0.16377 0.50000 1.00000
  Co2 Co 0.66284 0.83308 0.00000 1.00000
  Co3 Co 0.16692 0.33716 0.00000 1.00000
  Co4 Co 0.16760 0.83240 0.00000 1.00000
  Co5 Co 0.99841 0.00159 0.24650 1.00000
  Co6 Co 0.99841 0.00159 0.75350 1.00000
  Ni1 Ni 0.33614 0.16445 0.50000 1.00000
  Ni2 Ni 0.83555 0.66386 0.50000 1.00000
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