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Co2CuTcO6

Alexandria ALEX

Alex-ID: agm004949385 · Space group: R3 (#146)

Basic Information

Formula
Co2CuTcO6
Alex-ID
agm004949385
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
101.91
ų
Cell a
5.0360
Å
Cell b
5.0365
Å
Cell c
5.4747
Å
α angle
62.63
°
β angle
62.65
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2CuTcO6
Co
2.00 · 20.0%
Cu
1.00 · 10.0%
Tc
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1260
eV/atom
Formation energy
-1.3688
eV/atom
Corrected total energy
-72.2102
eV
Raw total energy
-64.2485
eV

Electronic Structure

Indirect band gap
0.0240
eV
Direct band gap
0.1241
eV
DOS at Fermi level
2.9764
Total magnetisation
2.0002
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

CuTcO4 CoO

Computed at

2022-07-29 12:32:30.681554

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: agm004949385).

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 agm004949385
data_agm004949385
_cell_length_a     5.03595
_cell_length_b     5.03652
_cell_length_c     5.47469
_cell_angle_alpha  62.62769
_cell_angle_beta   62.64724
_cell_angle_gamma  59.99156
_cell_volume       101.91439
_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
  Co1 Co 0.52241 0.52238 0.43297 1.00000
  Co2 Co 0.00799 0.00802 0.97604 1.00000
  Cu1 Cu 0.80500 0.80506 0.58462 1.00000
  Tc1 Tc 0.32084 0.32088 0.03745 1.00000
  O1 O 0.61179 0.22246 0.23227 1.00000
  O2 O 0.22289 0.93357 0.23189 1.00000
  O3 O 0.93372 0.61177 0.23205 1.00000
  O4 O 0.38955 0.73167 0.76265 1.00000
  O5 O 0.73158 0.11603 0.76256 1.00000
  O6 O 0.11582 0.38977 0.76270 1.00000
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