Tb3PSe2
Alexandria ALEXAlex-ID: agm075765394 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Tb3PSe2
2025-01-10 02:21:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm075765394).
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 agm075765394
data_agm075765394
_cell_length_a 13.47966
_cell_length_b 12.85639
_cell_length_c 7.07429
_cell_angle_alpha 79.34537
_cell_angle_beta 69.60608
_cell_angle_gamma 31.04856
_cell_volume 576.06606
_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
Tb1 Tb 0.66302 0.16361 0.85603 1.00000
Tb2 Tb 0.16361 0.66302 0.31733 1.00000
Tb3 Tb 0.31733 0.85603 0.16361 1.00000
Tb4 Tb 0.85603 0.31733 0.66302 1.00000
Tb5 Tb 0.58698 0.08639 0.39397 1.00000
Tb6 Tb 0.08639 0.58698 0.93267 1.00000
Tb7 Tb 0.93267 0.39397 0.08639 1.00000
Tb8 Tb 0.39397 0.93267 0.58698 1.00000
Tb9 Tb 0.48007 0.01993 0.01993 1.00000
Tb10 Tb 0.01993 0.48007 0.48007 1.00000
Tb11 Tb 0.76993 0.23007 0.23007 1.00000
Tb12 Tb 0.23007 0.76993 0.76993 1.00000
P1 P 0.08352 0.08352 0.91648 1.00000
P2 P 0.91648 0.91648 0.08352 1.00000
P3 P 0.16648 0.16648 0.33352 1.00000
P4 P 0.33352 0.33352 0.16648 1.00000
Se1 Se 0.25206 0.25206 0.74794 1.00000
Se2 Se 0.74794 0.74794 0.25206 1.00000
Se3 Se 0.99794 0.99794 0.50206 1.00000
Se4 Se 0.50206 0.50206 0.99794 1.00000
Se5 Se 0.41822 0.41822 0.58178 1.00000
Se6 Se 0.58178 0.58178 0.41822 1.00000
Se7 Se 0.83178 0.83178 0.66822 1.00000
Se8 Se 0.66822 0.66822 0.83178 1.00000
