ThP7
Alexandria ALEXAlex-ID: agm005229842 · Space group: P2_12_12_1 (#19)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB7_212_spg19
Th3P4 P
2024-10-08 14:57:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005229842).
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 agm005229842
data_agm005229842
_cell_length_a 5.62142
_cell_length_b 10.26657
_cell_length_c 10.45687
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 603.49345
_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
Th1 Th 0.63694 0.48954 0.66968 1.00000
Th2 Th 0.13694 0.01046 0.33032 1.00000
Th3 Th 0.36306 0.98954 0.83032 1.00000
Th4 Th 0.86306 0.51046 0.16968 1.00000
P1 P 0.00833 0.75923 0.49857 1.00000
P2 P 0.50833 0.74077 0.50143 1.00000
P3 P 0.99167 0.25923 0.00143 1.00000
P4 P 0.49167 0.24077 0.99857 1.00000
P5 P 0.67709 0.75436 0.79516 1.00000
P6 P 0.17709 0.74564 0.20484 1.00000
P7 P 0.32291 0.25436 0.70484 1.00000
P8 P 0.82291 0.24564 0.29516 1.00000
P9 P 0.54922 0.73187 0.28629 1.00000
P10 P 0.04922 0.76813 0.71371 1.00000
P11 P 0.45078 0.23187 0.21371 1.00000
P12 P 0.95078 0.26813 0.78629 1.00000
P13 P 0.27052 0.75896 0.00028 1.00000
P14 P 0.77052 0.74104 0.99972 1.00000
P15 P 0.72948 0.25896 0.49972 1.00000
P16 P 0.22948 0.24104 0.50028 1.00000
P17 P 0.63596 0.94158 0.25999 1.00000
P18 P 0.13596 0.55842 0.74001 1.00000
P19 P 0.36404 0.44158 0.24001 1.00000
P20 P 0.86404 0.05842 0.75999 1.00000
P21 P 0.20751 0.55030 0.94836 1.00000
P22 P 0.70751 0.94970 0.05164 1.00000
P23 P 0.79249 0.05030 0.55164 1.00000
P24 P 0.29249 0.44970 0.44836 1.00000
P25 P 0.55924 0.44853 0.94902 1.00000
P26 P 0.05924 0.05147 0.05098 1.00000
P27 P 0.44076 0.94853 0.55098 1.00000
P28 P 0.94076 0.55147 0.44902 1.00000
