ThCrB14
Alexandria ALEXAlex-ID: agm005755632 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_1_spg74
ThB6 CrB4 B
2023-07-18 13:56:14.346153
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755632).
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 agm005755632
data_agm005755632
_cell_length_a 5.84591
_cell_length_b 7.43832
_cell_length_c 7.43832
_cell_angle_alpha 67.73526
_cell_angle_beta 66.86127
_cell_angle_gamma 66.86127
_cell_volume 263.68809
_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 0.37513 0.12487 1.00000
Th2 Th 0.75000 0.62487 0.87513 1.00000
Cr1 Cr 0.50000 0.00000 0.50000 1.00000
Cr2 Cr 0.00000 0.00000 0.50000 1.00000
B1 B 0.66717 0.36287 0.30279 1.00000
B2 B 0.33283 0.63713 0.69721 1.00000
B3 B 0.16717 0.80279 0.86287 1.00000
B4 B 0.83283 0.19721 0.13713 1.00000
B5 B 0.12564 0.23877 0.50994 1.00000
B6 B 0.87436 0.76123 0.49006 1.00000
B7 B 0.62564 0.00994 0.73877 1.00000
B8 B 0.37436 0.99006 0.26123 1.00000
B9 B 0.08279 0.08603 0.74839 1.00000
B10 B 0.91721 0.91397 0.25161 1.00000
B11 B 0.58279 0.24839 0.58603 1.00000
B12 B 0.41721 0.75161 0.41397 1.00000
B13 B 0.72298 0.59813 0.27896 1.00000
B14 B 0.60007 0.40187 0.72104 1.00000
B15 B 0.22298 0.77896 0.09813 1.00000
B16 B 0.10007 0.22104 0.90187 1.00000
B17 B 0.27702 0.40187 0.72104 1.00000
B18 B 0.39993 0.59813 0.27896 1.00000
B19 B 0.77702 0.22104 0.90187 1.00000
B20 B 0.89993 0.77896 0.09813 1.00000
B21 B 0.32637 0.97254 0.87262 1.00000
B22 B 0.17153 0.02746 0.12738 1.00000
B23 B 0.82637 0.37262 0.47254 1.00000
B24 B 0.67153 0.62738 0.52746 1.00000
B25 B 0.67363 0.02746 0.12738 1.00000
B26 B 0.82847 0.97254 0.87262 1.00000
B27 B 0.17363 0.62738 0.52746 1.00000
B28 B 0.32847 0.37262 0.47254 1.00000
