TlAsH2O5
Alexandria ALEXAlex-ID: agm007143065 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_84_spg2
TlAsO4 H2O
2024-04-07 04:28:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007143065).
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 agm007143065
data_agm007143065
_cell_length_a 5.74024
_cell_length_b 5.85743
_cell_length_c 6.95470
_cell_angle_alpha 98.01146
_cell_angle_beta 94.62626
_cell_angle_gamma 106.49441
_cell_volume 220.24012
_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 0.13703 0.73407 0.22503 1.00000
Tl2 Tl 0.86297 0.26593 0.77497 1.00000
As1 As 0.76120 0.12158 0.25610 1.00000
As2 As 0.23880 0.87842 0.74390 1.00000
H1 H 0.57497 0.62795 0.21732 1.00000
H2 H 0.42503 0.37205 0.78268 1.00000
H3 H 0.40693 0.37068 0.26418 1.00000
H4 H 0.59307 0.62932 0.73582 1.00000
O1 O 0.14487 0.65757 0.89117 1.00000
O2 O 0.85513 0.34243 0.10883 1.00000
O3 O 0.80041 0.85251 0.14837 1.00000
O4 O 0.19959 0.14749 0.85163 1.00000
O5 O 0.45401 0.08500 0.26765 1.00000
O6 O 0.54599 0.91500 0.73235 1.00000
O7 O 0.04940 0.76324 0.52853 1.00000
O8 O 0.95060 0.23676 0.47147 1.00000
O9 O 0.43139 0.54844 0.28225 1.00000
O10 O 0.56861 0.45156 0.71775 1.00000
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