LaTl2P2S7
Alexandria ALEXAlex-ID: agm003232811 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D7_69_spg12
LaTl2P2S7
2021-12-20 17:33:09.453236
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003232811).
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 agm003232811
data_agm003232811
_cell_length_a 11.29284
_cell_length_b 11.29284
_cell_length_c 9.85431
_cell_angle_alpha 70.72273
_cell_angle_beta 70.72273
_cell_angle_gamma 34.42765
_cell_volume 666.71080
_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
La1 La 0.34042 0.34042 0.84015 1.00000
La2 La 0.65958 0.65958 0.15985 1.00000
Tl1 Tl 0.00546 0.00546 0.72958 1.00000
Tl2 Tl 0.99454 0.99454 0.27042 1.00000
Tl3 Tl 0.32712 0.32712 0.29586 1.00000
Tl4 Tl 0.67288 0.67288 0.70414 1.00000
P1 P 0.45149 0.45149 0.48192 1.00000
P2 P 0.54851 0.54851 0.51808 1.00000
P3 P 0.16351 0.16351 0.94610 1.00000
P4 P 0.83649 0.83649 0.05390 1.00000
S1 S 0.52419 0.52419 0.73477 1.00000
S2 S 0.47581 0.47581 0.26523 1.00000
S3 S 0.22871 0.22871 0.73892 1.00000
S4 S 0.77129 0.77129 0.26108 1.00000
S5 S 0.84650 0.34858 0.41676 1.00000
S6 S 0.34858 0.84650 0.41676 1.00000
S7 S 0.15350 0.65142 0.58324 1.00000
S8 S 0.65142 0.15350 0.58324 1.00000
S9 S 0.85671 0.34971 0.98355 1.00000
S10 S 0.34971 0.85671 0.98355 1.00000
S11 S 0.14329 0.65029 0.01645 1.00000
S12 S 0.65029 0.14329 0.01645 1.00000
S13 S 0.78699 0.78699 0.90739 1.00000
S14 S 0.21301 0.21301 0.09261 1.00000
