Cs3TlO2
Alexandria ALEXAlex-ID: agm005691535 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2807_spg2
Cs3TlO2
2023-08-24 04:10:07.351564
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691535).
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 agm005691535
data_agm005691535
_cell_length_a 4.38566
_cell_length_b 7.30491
_cell_length_c 13.44788
_cell_angle_alpha 98.87176
_cell_angle_beta 84.97701
_cell_angle_gamma 85.10468
_cell_volume 421.89515
_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
Cs1 Cs 0.14256 0.99321 0.75316 1.00000
Cs2 Cs 0.85744 0.00679 0.24684 1.00000
Cs3 Cs 0.74290 0.71297 0.98490 1.00000
Cs4 Cs 0.25710 0.28703 0.01510 1.00000
Cs5 Cs 0.76745 0.76927 0.49829 1.00000
Cs6 Cs 0.23255 0.23073 0.50171 1.00000
Tl1 Tl 0.63387 0.41081 0.74049 1.00000
Tl2 Tl 0.36613 0.58919 0.25951 1.00000
O1 O 0.78335 0.30665 0.88046 1.00000
O2 O 0.21665 0.69335 0.11954 1.00000
O3 O 0.69678 0.13264 0.63138 1.00000
O4 O 0.30322 0.86736 0.36862 1.00000
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