Th6PC2Se3
Alexandria ALEXAlex-ID: agm004604602 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
Th2PSe Th2CSe
2022-06-26 18:08:14.276117
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004604602).
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 agm004604602
data_agm004604602
_cell_length_a 3.97047
_cell_length_b 8.36518
_cell_length_c 9.22336
_cell_angle_alpha 106.31865
_cell_angle_beta 102.42959
_cell_angle_gamma 90.00000
_cell_volume 286.51070
_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 0.33437 0.87836 0.66875 1.00000
Th2 Th 0.67827 0.55715 0.35653 1.00000
Th3 Th 0.66563 0.12164 0.33125 1.00000
Th4 Th 0.01675 0.24758 0.03351 1.00000
Th5 Th 0.98325 0.75242 0.96649 1.00000
Th6 Th 0.32173 0.44285 0.64347 1.00000
P1 P 0.50000 0.00000 0.00000 1.00000
C1 C 0.82957 0.66387 0.65913 1.00000
C2 C 0.17043 0.33613 0.34087 1.00000
Se1 Se 0.50000 0.50000 0.00000 1.00000
Se2 Se 0.83771 0.16746 0.67542 1.00000
Se3 Se 0.16229 0.83254 0.32458 1.00000
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