Th3BSe2
Alexandria ALEXAlex-ID: agm035483383 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2914_spg15
Th3BSe2
2025-04-15 04:18:49
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm035483383).
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 agm035483383
data_agm035483383
_cell_length_a 13.59791
_cell_length_b 12.96749
_cell_length_c 7.21373
_cell_angle_alpha 79.12711
_cell_angle_beta 69.47493
_cell_angle_gamma 31.39796
_cell_volume 604.44916
_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 0.65866 0.16258 0.87265 1.00000
Th2 Th 0.16258 0.65866 0.30611 1.00000
Th3 Th 0.59134 0.08742 0.37735 1.00000
Th4 Th 0.08742 0.59134 0.94389 1.00000
Th5 Th 0.46426 0.03574 0.03574 1.00000
Th6 Th 0.03574 0.46426 0.46426 1.00000
Th7 Th 0.94389 0.37735 0.08742 1.00000
Th8 Th 0.37735 0.94389 0.59134 1.00000
Th9 Th 0.30611 0.87265 0.16258 1.00000
Th10 Th 0.87265 0.30611 0.65866 1.00000
Th11 Th 0.78574 0.21426 0.21426 1.00000
Th12 Th 0.21426 0.78574 0.78574 1.00000
B1 B 0.91649 0.91649 0.08351 1.00000
B2 B 0.33351 0.33351 0.16649 1.00000
B3 B 0.16649 0.16649 0.33351 1.00000
B4 B 0.08351 0.08351 0.91649 1.00000
Se1 Se 0.99593 0.99593 0.50407 1.00000
Se2 Se 0.42035 0.42035 0.57965 1.00000
Se3 Se 0.82965 0.82965 0.67035 1.00000
Se4 Se 0.25407 0.25407 0.74593 1.00000
Se5 Se 0.74593 0.74593 0.25407 1.00000
Se6 Se 0.67035 0.67035 0.82965 1.00000
Se7 Se 0.57965 0.57965 0.42035 1.00000
Se8 Se 0.50407 0.50407 0.99593 1.00000
