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ZnCo3

Alexandria ALEX

Alex-ID: agm010212465 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ZnCo3
Alex-ID
agm010212465
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
184.91
ų
Cell a
5.0790
Å
Cell b
5.0790
Å
Cell c
8.2768
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCo3
Zn
4.00 · 25.0%
Co
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1046
eV/atom
Formation energy
0.0813
eV/atom
Corrected total energy
-89.2972
eV
Raw total energy
-89.2972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.3601
Total magnetisation
18.5467
μB

Additional Information

Prototype ID

AB3_5_spg194

Decomposition

Zn11Co2 Co

Computed at

2024-06-24 11:20:40.117435

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: agm010212465).

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 agm010212465
data_agm010212465
_cell_length_a     5.07902
_cell_length_b     5.07902
_cell_length_c     8.27682
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       184.90696
_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
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.33333 0.66667 0.75000 1.00000
  Zn4 Zn 0.66667 0.33333 0.25000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.16872 0.33743 0.25000 1.00000
  Co4 Co 0.16872 0.83128 0.25000 1.00000
  Co5 Co 0.33743 0.16872 0.75000 1.00000
  Co6 Co 0.50000 0.00000 0.50000 1.00000
  Co7 Co 0.50000 0.00000 0.00000 1.00000
  Co8 Co 0.50000 0.50000 0.50000 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.66257 0.83128 0.25000 1.00000
  Co11 Co 0.83128 0.16872 0.75000 1.00000
  Co12 Co 0.83128 0.66257 0.75000 1.00000
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