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MnCo2TcO6

Alexandria ALEX

Alex-ID: agm004953404 · Space group: R3 (#146)

Basic Information

Formula
MnCo2TcO6
Alex-ID
agm004953404
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
105.81
ų
Cell a
5.1383
Å
Cell b
5.1393
Å
Cell c
5.4966
Å
α angle
62.10
°
β angle
62.13
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCo2TcO6
Mn
1.00 · 10.0%
Co
2.00 · 20.0%
Tc
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1143
eV/atom
Formation energy
-1.5824
eV/atom
Corrected total energy
-79.3561
eV
Raw total energy
-69.7135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
3.4544
Total magnetisation
10.0182
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Mn3O4 Co3O4 TcO2

Computed at

2022-07-30 17:25:44.413619

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: agm004953404).

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 agm004953404
data_agm004953404
_cell_length_a     5.13834
_cell_length_b     5.13929
_cell_length_c     5.49660
_cell_angle_alpha  62.10269
_cell_angle_beta   62.12900
_cell_angle_gamma  60.01302
_cell_volume       105.80893
_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
  Mn1 Mn 0.81281 0.81279 0.56177 1.00000
  Co1 Co 0.51148 0.51139 0.46570 1.00000
  Co2 Co 0.02368 0.02343 0.92919 1.00000
  Tc1 Tc 0.31364 0.31368 0.05915 1.00000
  O1 O 0.58997 0.24529 0.24996 1.00000
  O2 O 0.24496 0.91488 0.25004 1.00000
  O3 O 0.91483 0.59008 0.24988 1.00000
  O4 O 0.41203 0.70485 0.74974 1.00000
  O5 O 0.70482 0.13336 0.74991 1.00000
  O6 O 0.13337 0.41185 0.74987 1.00000
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