Th(BOs)4
Alexandria ALEXAlex-ID: agm012907516 · Space group: I4_1/acd (#142)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C4_52_spg142
Th(BOs)4
2024-12-25 18:12:17
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012907516).
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 agm012907516
data_agm012907516
_cell_length_a 9.37797
_cell_length_b 9.37797
_cell_length_c 9.37797
_cell_angle_alpha 132.06780
_cell_angle_beta 132.06780
_cell_angle_gamma 70.12197
_cell_volume 445.55171
_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 0.25000 0.25000 0.00000 1.00000
Th2 Th 0.75000 0.75000 0.00000 1.00000
Th3 Th 0.50000 0.00000 0.50000 1.00000
Th4 Th 0.00000 0.50000 0.50000 1.00000
B1 B 0.25138 0.56623 0.98148 1.00000
B2 B 0.08475 0.06623 0.31485 1.00000
B3 B 0.81623 0.00138 0.48148 1.00000
B4 B 0.01990 0.50138 0.18515 1.00000
B5 B 0.49862 0.68377 0.51852 1.00000
B6 B 0.66525 0.18377 0.18515 1.00000
B7 B 0.93377 0.24862 0.01852 1.00000
B8 B 0.73010 0.74862 0.31485 1.00000
B9 B 0.75138 0.76990 0.68515 1.00000
B10 B 0.58475 0.26990 0.01852 1.00000
B11 B 0.31623 0.83475 0.81485 1.00000
B12 B 0.51990 0.33475 0.51852 1.00000
B13 B 0.99862 0.48010 0.81485 1.00000
B14 B 0.16525 0.98010 0.48148 1.00000
B15 B 0.43377 0.41525 0.68515 1.00000
B16 B 0.23010 0.91525 0.98148 1.00000
Os1 Os 0.19635 0.66712 0.24056 1.00000
Os2 Os 0.92657 0.16712 0.47078 1.00000
Os3 Os 0.91712 0.94635 0.74056 1.00000
Os4 Os 0.70579 0.44635 0.02922 1.00000
Os5 Os 0.55365 0.58288 0.25944 1.00000
Os6 Os 0.82343 0.08288 0.02922 1.00000
Os7 Os 0.83288 0.30365 0.75944 1.00000
Os8 Os 0.04421 0.80365 0.47078 1.00000
Os9 Os 0.69635 0.45579 0.52922 1.00000
Os10 Os 0.42657 0.95579 0.75944 1.00000
Os11 Os 0.41712 0.67657 0.97078 1.00000
Os12 Os 0.20579 0.17657 0.25944 1.00000
Os13 Os 0.05365 0.79421 0.97078 1.00000
Os14 Os 0.32343 0.29421 0.74056 1.00000
Os15 Os 0.33288 0.57343 0.52922 1.00000
Os16 Os 0.54421 0.07343 0.24056 1.00000
