Th6Ge2PSe3
Alexandria ALEXAlex-ID: agm044183793 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_594_spg8
Th2GeSe Th2PSe
2025-02-28 15:44:52
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044183793).
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 agm044183793
data_agm044183793
_cell_length_a 7.35534
_cell_length_b 7.35534
_cell_length_c 7.32220
_cell_angle_alpha 80.34955
_cell_angle_beta 99.65045
_cell_angle_gamma 59.92615
_cell_volume 322.92310
_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 0.40284 0.92198 0.73511 1.00000
Th2 Th 0.24471 0.75529 0.26217 1.00000
Th3 Th 0.59716 0.07802 0.26489 1.00000
Th4 Th 0.07802 0.59716 0.73511 1.00000
Th5 Th 0.75529 0.24471 0.73783 1.00000
Th6 Th 0.92198 0.40284 0.26489 1.00000
Ge1 Ge 0.33420 0.33420 0.50000 1.00000
Ge2 Ge 0.66580 0.66580 0.50000 1.00000
P1 P 0.00000 0.00000 0.50000 1.00000
Se1 Se 0.17139 0.17139 0.00000 1.00000
Se2 Se 0.82861 0.82861 0.00000 1.00000
Se3 Se 0.50000 0.50000 0.00000 1.00000
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