TlHO
Alexandria ALEXAlex-ID: agm075047469 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_15495_spg2
TlHO
2025-03-30 14:50:11
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm075047469).
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 agm075047469
data_agm075047469
_cell_length_a 3.78710
_cell_length_b 9.08800
_cell_length_c 10.84819
_cell_angle_alpha 70.60475
_cell_angle_beta 73.73991
_cell_angle_gamma 74.57407
_cell_volume 331.86027
_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 0.35158 0.53379 0.67057 1.00000
Tl2 Tl 0.89269 0.87692 0.38780 1.00000
Tl3 Tl 0.60649 0.72851 0.90204 1.00000
Tl4 Tl 0.64842 0.46621 0.32943 1.00000
Tl5 Tl 0.10731 0.12308 0.61220 1.00000
Tl6 Tl 0.39351 0.27149 0.09796 1.00000
H1 H 0.57041 0.92434 0.16565 1.00000
H2 H 0.92246 0.92727 0.96748 1.00000
H3 H 0.94468 0.28262 0.81472 1.00000
H4 H 0.42959 0.07566 0.83435 1.00000
H5 H 0.07754 0.07273 0.03252 1.00000
H6 H 0.05532 0.71738 0.18528 1.00000
O1 O 0.93130 0.34769 0.72117 1.00000
O2 O 0.45131 0.98968 0.22857 1.00000
O3 O 0.94580 0.81700 0.02316 1.00000
O4 O 0.06870 0.65231 0.27883 1.00000
O5 O 0.54869 0.01032 0.77143 1.00000
O6 O 0.05420 0.18300 0.97684 1.00000
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