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CoTcO4F

Alexandria ALEX

Alex-ID: agm005049321 · Space group: P2_1/m (#11)

Basic Information

Formula
CoTcO4F
Alex-ID
agm005049321
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
207.14
ų
Cell a
5.4209
Å
Cell b
5.8239
Å
Cell c
7.6065
Å
α angle
90.00
°
β angle
120.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoTcO4F
Co
2.00 · 14.3%
Tc
2.00 · 14.3%
O
8.00 · 57.1%
F
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2410
eV/atom
Formation energy
-1.6404
eV/atom
Corrected total energy
-100.4524
eV
Raw total energy
-91.0860
eV

Electronic Structure

Indirect band gap
1.1423
eV
Direct band gap
1.2229
eV
DOS at Fermi level
-0.0030
Total magnetisation
6.0096
μB

Additional Information

Prototype ID

ABCD4_771_spg11

Decomposition

Co(TcO4)2 CoF2

Computed at

2022-07-16 01:09:33.645788

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: agm005049321).

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 agm005049321
data_agm005049321
_cell_length_a     5.42090
_cell_length_b     5.82389
_cell_length_c     7.60652
_cell_angle_alpha  90.00000
_cell_angle_beta   120.39543
_cell_angle_gamma  90.00000
_cell_volume       207.13666
_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 0.79178 0.75000 0.46185 1.00000
  Co2 Co 0.20822 0.25000 0.53815 1.00000
  Tc1 Tc 0.16283 0.75000 0.28105 1.00000
  Tc2 Tc 0.83717 0.25000 0.71895 1.00000
  O1 O 0.00295 0.49151 0.67178 1.00000
  O2 O 0.99705 0.99151 0.32822 1.00000
  O3 O 0.99705 0.50849 0.32822 1.00000
  O4 O 0.00295 0.00849 0.67178 1.00000
  O5 O 0.41943 0.75000 0.19766 1.00000
  O6 O 0.58057 0.25000 0.80234 1.00000
  O7 O 0.47570 0.75000 0.53474 1.00000
  O8 O 0.52430 0.25000 0.46526 1.00000
  F1 F 0.88075 0.75000 0.99457 1.00000
  F2 F 0.11925 0.25000 0.00543 1.00000
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