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Zr6Co2O

Alexandria ALEX

Alex-ID: agm005504915 · Space group: Cm (#8)

Basic Information

Formula
Zr6Co2O
Alex-ID
agm005504915
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
170.68
ų
Cell a
5.8786
Å
Cell b
5.8786
Å
Cell c
9.3309
Å
α angle
89.94
°
β angle
89.94
°
γ angle
31.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Co2O
Zr
6.00 · 66.7%
Co
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3279
eV/atom
Formation energy
-0.5148
eV/atom
Corrected total energy
-75.1282
eV
Raw total energy
-70.6779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
8.8125
Total magnetisation
1.7230
μB

Additional Information

Prototype ID

AB2C6_543_spg8

Decomposition

Zr7Co3 Zr3O ZrCo

Computed at

2023-03-20 08:30:06.309481

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: agm005504915).

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 agm005504915
data_agm005504915
_cell_length_a     5.87860
_cell_length_b     5.87860
_cell_length_c     9.33091
_cell_angle_alpha  89.93622
_cell_angle_beta   89.93622
_cell_angle_gamma  31.95889
_cell_volume       170.68003
_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 0.08288 0.08288 0.73447 1.00000
  Zr2 Zr 0.92036 0.92036 0.25404 1.00000
  Zr3 Zr 0.63244 0.63244 0.06718 1.00000
  Zr4 Zr 0.35586 0.35586 0.94112 1.00000
  Zr5 Zr 0.63497 0.63497 0.44199 1.00000
  Zr6 Zr 0.36633 0.36633 0.54979 1.00000
  Co1 Co 0.77760 0.77760 0.73829 1.00000
  Co2 Co 0.23359 0.23359 0.25446 1.00000
  O1 O 0.53098 0.53098 0.87967 1.00000
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