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TiCoTcO6

Alexandria ALEX

Alex-ID: agm005075151 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
TiCoTcO6
Alex-ID
agm005075151
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
196.06
ų
Cell a
5.0355
Å
Cell b
5.0355
Å
Cell c
8.9284
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCoTcO6
Ti
2.00 · 11.1%
Co
2.00 · 11.1%
Tc
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
-2.2003
eV/atom
Corrected total energy
-149.8726
eV
Raw total energy
-137.6971
eV

Electronic Structure

Indirect band gap
0.0370
eV
Direct band gap
0.1011
eV
DOS at Fermi level
4.1382
Total magnetisation
3.9869
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Ti2CoO5 Co(TcO4)2 Co3O4 TcO2

Computed at

2022-08-09 22:18:53.784014

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: agm005075151).

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 agm005075151
data_agm005075151
_cell_length_a     5.03550
_cell_length_b     5.03550
_cell_length_c     8.92837
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       196.05953
_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
  Ti1 Ti 0.66667 0.33333 0.25000 1.00000
  Ti2 Ti 0.33333 0.66667 0.75000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.33333 0.66667 0.25000 1.00000
  Tc2 Tc 0.66667 0.33333 0.75000 1.00000
  O1 O 0.65064 0.65553 0.13183 1.00000
  O2 O 0.00489 0.34936 0.13183 1.00000
  O3 O 0.34936 0.00489 0.63183 1.00000
  O4 O 0.99511 0.65064 0.86817 1.00000
  O5 O 0.34447 0.34936 0.36817 1.00000
  O6 O 0.00489 0.65553 0.36817 1.00000
  O7 O 0.65553 0.00489 0.86817 1.00000
  O8 O 0.65064 0.99511 0.36817 1.00000
  O9 O 0.99511 0.34447 0.63183 1.00000
  O10 O 0.34447 0.99511 0.13183 1.00000
  O11 O 0.65553 0.65064 0.63183 1.00000
  O12 O 0.34936 0.34447 0.86817 1.00000
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