Tc2O5F4
Alexandria ALEXAlex-ID: agm005259694 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C5_68_spg14
Tc2O5F4
2022-12-13 19:22:27.005388
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259694).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005259694
data_agm005259694
_cell_length_a 15.73744
_cell_length_b 5.46496
_cell_length_c 8.73149
_cell_angle_alpha 89.55612
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 750.92420
_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
Tc1 Tc 0.12226 0.32412 0.62720 1.00000
Tc2 Tc 0.37774 0.82412 0.62720 1.00000
Tc3 Tc 0.62226 0.17588 0.37280 1.00000
Tc4 Tc 0.35155 0.48507 0.12600 1.00000
Tc5 Tc 0.85155 0.01493 0.87400 1.00000
Tc6 Tc 0.87774 0.67588 0.37280 1.00000
Tc7 Tc 0.64845 0.51493 0.87400 1.00000
Tc8 Tc 0.14845 0.98507 0.12600 1.00000
O1 O 0.09779 0.71372 0.11605 1.00000
O2 O 0.56734 0.31357 0.88626 1.00000
O3 O 0.59779 0.78628 0.88395 1.00000
O4 O 0.94450 0.92075 0.35703 1.00000
O5 O 0.39417 0.00678 0.78167 1.00000
O6 O 0.09633 0.48438 0.46540 1.00000
O7 O 0.93266 0.81357 0.88626 1.00000
O8 O 0.89417 0.49322 0.21833 1.00000
O9 O 0.90221 0.28628 0.88395 1.00000
O10 O 0.55550 0.42075 0.35703 1.00000
O11 O 0.44450 0.57925 0.64297 1.00000
O12 O 0.10583 0.50678 0.78167 1.00000
O13 O 0.05550 0.07925 0.64297 1.00000
O14 O 0.59633 0.01562 0.53460 1.00000
O15 O 0.60583 0.99322 0.21833 1.00000
O16 O 0.40367 0.98438 0.46540 1.00000
O17 O 0.43266 0.68643 0.11374 1.00000
O18 O 0.06734 0.18643 0.11374 1.00000
O19 O 0.90367 0.51562 0.53460 1.00000
O20 O 0.40221 0.21372 0.11605 1.00000
F1 F 0.31560 0.50701 0.92188 1.00000
F2 F 0.76505 0.78001 0.38078 1.00000
F3 F 0.81560 0.99299 0.07812 1.00000
F4 F 0.16493 0.99321 0.33791 1.00000
F5 F 0.83507 0.00679 0.66209 1.00000
F6 F 0.73426 0.21166 0.85767 1.00000
F7 F 0.66493 0.50679 0.66209 1.00000
F8 F 0.23495 0.21999 0.61922 1.00000
F9 F 0.26505 0.71999 0.61922 1.00000
F10 F 0.26574 0.78834 0.14233 1.00000
F11 F 0.33507 0.49321 0.33791 1.00000
F12 F 0.76574 0.71166 0.85767 1.00000
F13 F 0.23426 0.28834 0.14233 1.00000
F14 F 0.18440 0.00701 0.92188 1.00000
F15 F 0.73495 0.28001 0.38078 1.00000
F16 F 0.68440 0.49299 0.07812 1.00000
