ThB14W
Alexandria ALEXAlex-ID: agm005754269 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_1_spg74
ThB6 B2W B
2023-07-18 14:12:10.105446
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754269).
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 agm005754269
data_agm005754269
_cell_length_a 5.87942
_cell_length_b 7.51391
_cell_length_c 7.51391
_cell_angle_alpha 66.47704
_cell_angle_beta 66.96860
_cell_angle_gamma 66.96860
_cell_volume 269.01051
_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 0.37243 0.12757 1.00000
Th2 Th 0.75000 0.62757 0.87243 1.00000
B1 B 0.66809 0.36104 0.30278 1.00000
B2 B 0.33191 0.63896 0.69722 1.00000
B3 B 0.16809 0.80278 0.86104 1.00000
B4 B 0.83191 0.19722 0.13896 1.00000
B5 B 0.11700 0.25125 0.51475 1.00000
B6 B 0.88300 0.74875 0.48525 1.00000
B7 B 0.61700 0.01475 0.75125 1.00000
B8 B 0.38300 0.98525 0.24875 1.00000
B9 B 0.07892 0.09232 0.74984 1.00000
B10 B 0.92108 0.90768 0.25016 1.00000
B11 B 0.57892 0.24984 0.59232 1.00000
B12 B 0.42108 0.75016 0.40768 1.00000
B13 B 0.72666 0.59556 0.27510 1.00000
B14 B 0.59733 0.40444 0.72490 1.00000
B15 B 0.22666 0.77510 0.09556 1.00000
B16 B 0.09733 0.22490 0.90444 1.00000
B17 B 0.27334 0.40444 0.72490 1.00000
B18 B 0.40267 0.59556 0.27510 1.00000
B19 B 0.77334 0.22490 0.90444 1.00000
B20 B 0.90267 0.77510 0.09556 1.00000
B21 B 0.32209 0.97585 0.87288 1.00000
B22 B 0.17082 0.02415 0.12712 1.00000
B23 B 0.82209 0.37288 0.47585 1.00000
B24 B 0.67082 0.62712 0.52415 1.00000
B25 B 0.67791 0.02415 0.12712 1.00000
B26 B 0.82918 0.97585 0.87288 1.00000
B27 B 0.17791 0.62712 0.52415 1.00000
B28 B 0.32918 0.37288 0.47585 1.00000
W1 W 0.50000 0.00000 0.50000 1.00000
W2 W 0.00000 0.00000 0.50000 1.00000
