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HEAS Data Platform · Materials Science Database

Zr3Co5O12

Alexandria ALEX

Alex-ID: agm001817907 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Zr3Co5O12
Alex-ID
agm001817907
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
869.55
ų
Cell a
10.4145
Å
Cell b
10.4145
Å
Cell c
10.4145
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Co5O12
Zr
12.00 · 15.0%
Co
20.00 · 25.0%
O
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1446
eV/atom
Formation energy
-2.3203
eV/atom
Corrected total energy
-668.6722
eV
Raw total energy
-597.4823
eV

Electronic Structure

Indirect band gap
1.2854
eV
Direct band gap
1.2854
eV
DOS at Fermi level
-0.0019
Total magnetisation
36.0253
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

CoO Co3O4 ZrO2

Computed at

2021-07-24 11:10:22.845930

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: agm001817907).

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 agm001817907
data_agm001817907
_cell_length_a     10.41450
_cell_length_b     10.41450
_cell_length_c     10.41450
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       869.54765
_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 0.75000 0.37500 0.12500 1.00000
  Zr2 Zr 0.87500 0.75000 0.12500 1.00000
  Zr3 Zr 0.37500 0.75000 0.62500 1.00000
  Zr4 Zr 0.25000 0.12500 0.37500 1.00000
  Zr5 Zr 0.87500 0.12500 0.25000 1.00000
  Zr6 Zr 0.37500 0.62500 0.25000 1.00000
  Zr7 Zr 0.62500 0.37500 0.75000 1.00000
  Zr8 Zr 0.12500 0.87500 0.75000 1.00000
  Zr9 Zr 0.75000 0.87500 0.62500 1.00000
  Zr10 Zr 0.62500 0.25000 0.37500 1.00000
  Zr11 Zr 0.12500 0.25000 0.87500 1.00000
  Zr12 Zr 0.25000 0.62500 0.87500 1.00000
  Co1 Co 0.12500 0.37500 0.25000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.00000 1.00000
  Co4 Co 0.37500 0.25000 0.12500 1.00000
  Co5 Co 0.50000 0.00000 0.50000 1.00000
  Co6 Co 0.50000 0.50000 0.00000 1.00000
  Co7 Co 0.12500 0.75000 0.37500 1.00000
  Co8 Co 0.75000 0.12500 0.87500 1.00000
  Co9 Co 0.75000 0.62500 0.37500 1.00000
  Co10 Co 0.37500 0.12500 0.75000 1.00000
  Co11 Co 0.62500 0.87500 0.25000 1.00000
  Co12 Co 0.50000 0.50000 0.50000 1.00000
  Co13 Co 0.50000 0.00000 0.00000 1.00000
  Co14 Co 0.00000 0.00000 0.50000 1.00000
  Co15 Co 0.25000 0.37500 0.62500 1.00000
  Co16 Co 0.25000 0.87500 0.12500 1.00000
  Co17 Co 0.00000 0.50000 0.50000 1.00000
  Co18 Co 0.87500 0.25000 0.62500 1.00000
  Co19 Co 0.62500 0.75000 0.87500 1.00000
  Co20 Co 0.87500 0.62500 0.75000 1.00000
  O1 O 0.71094 0.12851 0.04241 1.00000
  O2 O 0.33148 0.54241 0.41390 1.00000
  O3 O 0.95759 0.37149 0.28906 1.00000
  O4 O 0.54241 0.21094 0.12851 1.00000
  O5 O 0.58242 0.71094 0.66852 1.00000
  O6 O 0.95759 0.58610 0.16852 1.00000
  O7 O 0.33148 0.78906 0.41758 1.00000
  O8 O 0.08610 0.91758 0.12851 1.00000
  O9 O 0.58610 0.95759 0.66852 1.00000
  O10 O 0.71094 0.58242 0.16852 1.00000
  O11 O 0.78906 0.45759 0.37149 1.00000
  O12 O 0.83148 0.91390 0.04241 1.00000
  O13 O 0.12851 0.71094 0.54241 1.00000
  O14 O 0.37149 0.41390 0.08242 1.00000
  O15 O 0.08242 0.91390 0.37149 1.00000
  O16 O 0.41758 0.12851 0.58610 1.00000
  O17 O 0.08242 0.16852 0.21094 1.00000
  O18 O 0.45759 0.66852 0.08610 1.00000
  O19 O 0.83148 0.91758 0.28906 1.00000
  O20 O 0.12851 0.41758 0.08610 1.00000
  O21 O 0.37149 0.95759 0.78906 1.00000
  O22 O 0.58610 0.62851 0.41758 1.00000
  O23 O 0.91390 0.83148 0.54241 1.00000
  O24 O 0.78906 0.33148 0.91758 1.00000
  O25 O 0.41390 0.37149 0.58242 1.00000
  O26 O 0.08610 0.16852 0.45759 1.00000
  O27 O 0.21094 0.66852 0.08242 1.00000
  O28 O 0.16852 0.08242 0.71094 1.00000
  O29 O 0.62851 0.04241 0.21094 1.00000
  O30 O 0.87149 0.58242 0.91390 1.00000
  O31 O 0.54241 0.33148 0.91390 1.00000
  O32 O 0.58242 0.87149 0.41390 1.00000
  O33 O 0.91758 0.83148 0.78906 1.00000
  O34 O 0.91758 0.08610 0.62851 1.00000
  O35 O 0.87149 0.28906 0.45759 1.00000
  O36 O 0.16852 0.08610 0.95759 1.00000
  O37 O 0.62851 0.58610 0.91758 1.00000
  O38 O 0.41390 0.04241 0.33148 1.00000
  O39 O 0.28906 0.41758 0.83148 1.00000
  O40 O 0.21094 0.54241 0.62851 1.00000
  O41 O 0.91390 0.08242 0.87149 1.00000
  O42 O 0.66852 0.21094 0.58242 1.00000
  O43 O 0.45759 0.78906 0.87149 1.00000
  O44 O 0.04241 0.41390 0.83148 1.00000
  O45 O 0.41758 0.28906 0.33148 1.00000
  O46 O 0.04241 0.62851 0.71094 1.00000
  O47 O 0.66852 0.45759 0.58610 1.00000
  O48 O 0.28906 0.87149 0.95759 1.00000
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