TlTcO2
Alexandria ALEXAlex-ID: agm005237706 · Space group: Fd-3m (#227)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_112_spg227
TcO2 Tl
2023-05-07 09:18:07.782269
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005237706).
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 agm005237706
data_agm005237706
_cell_length_a 6.84835
_cell_length_b 6.84835
_cell_length_c 6.84835
_cell_angle_alpha 120.00873
_cell_angle_beta 120.00873
_cell_angle_gamma 89.98488
_cell_volume 227.08327
_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
Tl1 Tl 0.37500 0.62500 0.25000 1.00000
Tl2 Tl 0.37500 0.12500 0.75000 1.00000
Tl3 Tl 0.37500 0.62500 0.75000 1.00000
Tl4 Tl 0.87500 0.62500 0.25000 1.00000
Tc1 Tc 0.87500 0.12500 0.25000 1.00000
Tc2 Tc 0.87500 0.62500 0.75000 1.00000
Tc3 Tc 0.87500 0.12500 0.75000 1.00000
Tc4 Tc 0.37500 0.12500 0.25000 1.00000
O1 O 0.02912 0.34299 0.68614 1.00000
O2 O 0.65685 0.34299 0.31386 1.00000
O3 O 0.09299 0.90685 0.81386 1.00000
O4 O 0.72088 0.90701 0.81386 1.00000
O5 O 0.09299 0.27912 0.18614 1.00000
O6 O 0.09315 0.90701 0.18614 1.00000
O7 O 0.65701 0.34315 0.68614 1.00000
O8 O 0.65701 0.97088 0.31386 1.00000
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