TlH3O2
Alexandria ALEXAlex-ID: agm003407705 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1359_spg11
TlHO H2O
2022-02-22 23:18:49.125734
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003407705).
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 agm003407705
data_agm003407705
_cell_length_a 3.77502
_cell_length_b 6.38280
_cell_length_c 5.94676
_cell_angle_alpha 77.61307
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 139.95282
_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 0.25000 0.77452 0.19476 1.00000
Tl2 Tl 0.75000 0.22548 0.80524 1.00000
H1 H 0.75000 0.98019 0.39498 1.00000
H2 H 0.25000 0.01981 0.60502 1.00000
H3 H 0.75000 0.83315 0.73482 1.00000
H4 H 0.25000 0.16685 0.26518 1.00000
H5 H 0.25000 0.51026 0.20024 1.00000
H6 H 0.75000 0.48974 0.79976 1.00000
O1 O 0.25000 0.12017 0.11422 1.00000
O2 O 0.75000 0.87983 0.88578 1.00000
O3 O 0.75000 0.82312 0.43752 1.00000
O4 O 0.25000 0.17688 0.56248 1.00000
Get direct link