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Ta2CoO6

Alexandria ALEX

Alex-ID: agm097581388 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Ta2CoO6
Alex-ID
agm097581388
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
120.85
ų
Cell a
3.9267
Å
Cell b
3.8109
Å
Cell c
8.3298
Å
α angle
89.97
°
β angle
104.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2CoO6
Ta
2.00 · 22.2%
Co
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-2.8509
eV/atom
Corrected total energy
-86.2367
eV
Raw total energy
-80.1490
eV

Electronic Structure

Indirect band gap
1.9735
eV
Direct band gap
2.0487
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0175
μB

Additional Information

Prototype ID

AB2C6_820_spg12

Decomposition

Ta2CoO6

Computed at

2025-04-07 04:01:48

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: agm097581388).

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 agm097581388
data_agm097581388
_cell_length_a     3.92666
_cell_length_b     3.81087
_cell_length_c     8.32980
_cell_angle_alpha  89.97480
_cell_angle_beta   104.17551
_cell_angle_gamma  89.99887
_cell_volume       120.85130
_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
  Ta1 Ta 0.96449 0.27750 0.81183 1.00000
  Ta2 Ta 0.73872 0.77783 0.45965 1.00000
  Co1 Co 0.62730 0.27844 0.11611 1.00000
  O1 O 0.07594 0.27818 0.04722 1.00000
  O2 O 0.26465 0.77770 0.47537 1.00000
  O3 O 0.80057 0.27772 0.53386 1.00000
  O4 O 0.91760 0.77746 0.74628 1.00000
  O5 O 0.64331 0.77819 0.22685 1.00000
  O6 O 0.46742 0.27698 0.83283 1.00000
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