Tl2P3H2
Alexandria ALEXAlex-ID: agm006246776 · Space group: P2_1 (#4)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3_2657_spg4
TlP5 PH3 Tl
2024-02-20 21:43:33
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006246776).
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 agm006246776
data_agm006246776
_cell_length_a 12.20190
_cell_length_b 4.27693
_cell_length_c 6.18094
_cell_angle_alpha 79.68932
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 317.35411
_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 0.84852 0.05572 0.68404 1.00000
Tl2 Tl 0.34852 0.94428 0.31596 1.00000
Tl3 Tl 0.19236 0.30509 0.97269 1.00000
Tl4 Tl 0.69236 0.69491 0.02731 1.00000
P1 P 0.54543 0.18647 0.10649 1.00000
P2 P 0.04543 0.81353 0.89351 1.00000
P3 P 0.33857 0.36619 0.62234 1.00000
P4 P 0.83857 0.63381 0.37766 1.00000
P5 P 0.99217 0.80308 0.22875 1.00000
P6 P 0.49217 0.19692 0.77125 1.00000
H1 H 0.07803 0.65213 0.36653 1.00000
H2 H 0.57803 0.34787 0.63347 1.00000
H3 H 0.00491 0.11940 0.27254 1.00000
H4 H 0.50491 0.88060 0.72746 1.00000
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