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ZrTaCoO6

Alexandria ALEX

Alex-ID: agm005102089 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
ZrTaCoO6
Alex-ID
agm005102089
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
213.71
ų
Cell a
4.8122
Å
Cell b
4.8122
Å
Cell c
9.2288
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTaCoO6
Zr
2.00 · 11.1%
Ta
2.00 · 11.1%
Co
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-2.8470
eV/atom
Corrected total energy
-165.7939
eV
Raw total energy
-153.6184
eV

Electronic Structure

Indirect band gap
0.6611
eV
Direct band gap
0.6630
eV
DOS at Fermi level
-0.2195
Total magnetisation
3.9524
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

Co3O4 CoO8 Ta2O5 ZrO2

Computed at

2022-08-09 08:27:13.050883

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: agm005102089).

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 agm005102089
data_agm005102089
_cell_length_a     4.81217
_cell_length_b     4.81217
_cell_length_c     9.22876
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.71059
_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 0.50000 0.50000 0.17110 1.00000
  Zr2 Zr 0.00000 0.00000 0.67110 1.00000
  Ta1 Ta 0.50000 0.50000 0.83722 1.00000
  Ta2 Ta 0.00000 0.00000 0.33722 1.00000
  Co1 Co 0.50000 0.50000 0.50150 1.00000
  Co2 Co 0.00000 0.00000 0.00150 1.00000
  O1 O 0.19461 0.80539 0.49038 1.00000
  O2 O 0.80539 0.19461 0.49038 1.00000
  O3 O 0.30539 0.30539 0.99038 1.00000
  O4 O 0.69461 0.69461 0.99038 1.00000
  O5 O 0.18492 0.81508 0.16262 1.00000
  O6 O 0.81508 0.18492 0.16262 1.00000
  O7 O 0.31508 0.31508 0.66262 1.00000
  O8 O 0.68492 0.68492 0.66262 1.00000
  O9 O 0.79995 0.20005 0.84210 1.00000
  O10 O 0.20005 0.79995 0.84210 1.00000
  O11 O 0.70005 0.70005 0.34210 1.00000
  O12 O 0.29995 0.29995 0.34210 1.00000
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