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Zr4Co2Ni

Alexandria ALEX

Alex-ID: agm005994733 · Space group: P1 (#1)

Basic Information

Formula
Zr4Co2Ni
Alex-ID
agm005994733
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
246.82
ų
Cell a
6.6277
Å
Cell b
6.5473
Å
Cell c
6.7145
Å
α angle
105.94
°
β angle
106.54
°
γ angle
106.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Co2Ni
Ni
2.00 · 14.3%
Co
4.00 · 28.6%
Zr
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0799
eV/atom
Formation energy
-0.2563
eV/atom
Corrected total energy
-112.0364
eV
Raw total energy
-112.0364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0383
eV
DOS at Fermi level
14.8445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1158_spg1

Decomposition

Zr3Co2Ni Zr3CoNi2 Zr7Co3

Computed at

2023-09-12 14:45:47

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: agm005994733).

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 agm005994733
data_agm005994733
_cell_length_a     6.62769
_cell_length_b     6.54730
_cell_length_c     6.71453
_cell_angle_alpha  105.93897
_cell_angle_beta   106.54342
_cell_angle_gamma  106.56751
_cell_volume       246.82210
_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
  Ni1 Ni 0.68393 0.31761 0.50694 1.00000
  Ni2 Ni 0.96248 0.02855 0.98854 1.00000
  Co1 Co 0.26001 0.60769 0.08232 1.00000
  Co2 Co 0.56705 0.13124 0.82043 1.00000
  Co3 Co 0.86989 0.72173 0.40281 1.00000
  Co4 Co 0.38088 0.44556 0.69693 1.00000
  Zr1 Zr 0.18759 0.79945 0.77984 1.00000
  Zr2 Zr 0.82064 0.56300 0.93781 1.00000
  Zr3 Zr 0.04773 0.40872 0.30566 1.00000
  Zr4 Zr 0.58625 0.76298 0.59634 1.00000
  Zr5 Zr 0.24312 0.99090 0.37255 1.00000
  Zr6 Zr 0.65073 0.91638 0.17137 1.00000
  Zr7 Zr 0.01569 0.21578 0.70258 1.00000
  Zr8 Zr 0.47400 0.34039 0.13588 1.00000
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