TlPHO3
Alexandria ALEXAlex-ID: agm005236520 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_853_spg14
Tl3PO4 TlP(HO2)2 TlP5 TlPO3
2023-05-09 14:16:17.152322
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005236520).
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 agm005236520
data_agm005236520
_cell_length_a 8.49458
_cell_length_b 5.76458
_cell_length_c 8.02515
_cell_angle_alpha 85.76052
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 391.89817
_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 0.74914 0.03132 0.40165 1.00000
Tl2 Tl 0.24914 0.96868 0.09835 1.00000
Tl3 Tl 0.25086 0.96868 0.59835 1.00000
Tl4 Tl 0.75086 0.03132 0.90165 1.00000
P1 P 0.05135 0.47751 0.37551 1.00000
P2 P 0.55135 0.52249 0.12449 1.00000
P3 P 0.94865 0.52249 0.62449 1.00000
P4 P 0.44865 0.47751 0.87551 1.00000
H1 H 0.85071 0.53687 0.19708 1.00000
H2 H 0.35071 0.46313 0.30292 1.00000
H3 H 0.14929 0.46313 0.80292 1.00000
H4 H 0.64929 0.53687 0.69708 1.00000
O1 O 0.04616 0.22010 0.34415 1.00000
O2 O 0.54616 0.77990 0.15585 1.00000
O3 O 0.95384 0.77990 0.65585 1.00000
O4 O 0.45384 0.22010 0.84415 1.00000
O5 O 0.21387 0.59434 0.37195 1.00000
O6 O 0.71387 0.40566 0.12805 1.00000
O7 O 0.78613 0.40566 0.62805 1.00000
O8 O 0.28613 0.59434 0.87195 1.00000
O9 O 0.94231 0.62932 0.24654 1.00000
O10 O 0.44231 0.37068 0.25346 1.00000
O11 O 0.05769 0.37068 0.75346 1.00000
O12 O 0.55769 0.62932 0.74654 1.00000
