ThTcB14
Alexandria ALEXAlex-ID: agm005755217 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_1_spg74
ThB6 TcB2 B
2023-07-18 14:08:06.380007
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755217).
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 agm005755217
data_agm005755217
_cell_length_a 5.89236
_cell_length_b 7.48199
_cell_length_c 7.48199
_cell_angle_alpha 67.17743
_cell_angle_beta 66.81074
_cell_angle_gamma 66.81074
_cell_volume 267.92056
_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 0.37211 0.12789 1.00000
Th2 Th 0.75000 0.62789 0.87211 1.00000
Tc1 Tc 0.50000 0.00000 0.50000 1.00000
Tc2 Tc 0.00000 0.00000 0.50000 1.00000
B1 B 0.66698 0.36642 0.29962 1.00000
B2 B 0.33302 0.63358 0.70038 1.00000
B3 B 0.16698 0.79962 0.86642 1.00000
B4 B 0.83302 0.20038 0.13358 1.00000
B5 B 0.11982 0.24639 0.51397 1.00000
B6 B 0.88018 0.75361 0.48603 1.00000
B7 B 0.61982 0.01397 0.74639 1.00000
B8 B 0.38018 0.98603 0.25361 1.00000
B9 B 0.08087 0.08964 0.74862 1.00000
B10 B 0.91913 0.91036 0.25138 1.00000
B11 B 0.58087 0.24862 0.58964 1.00000
B12 B 0.41913 0.75138 0.41036 1.00000
B13 B 0.72532 0.59677 0.27704 1.00000
B14 B 0.59913 0.40323 0.72296 1.00000
B15 B 0.22532 0.77704 0.09677 1.00000
B16 B 0.09913 0.22296 0.90323 1.00000
B17 B 0.27468 0.40323 0.72296 1.00000
B18 B 0.40087 0.59677 0.27704 1.00000
B19 B 0.77468 0.22296 0.90323 1.00000
B20 B 0.90087 0.77704 0.09677 1.00000
B21 B 0.32309 0.97389 0.87246 1.00000
B22 B 0.16944 0.02611 0.12754 1.00000
B23 B 0.82309 0.37246 0.47389 1.00000
B24 B 0.66944 0.62754 0.52611 1.00000
B25 B 0.67691 0.02611 0.12754 1.00000
B26 B 0.83056 0.97389 0.87246 1.00000
B27 B 0.17691 0.62754 0.52611 1.00000
B28 B 0.33056 0.37246 0.47389 1.00000
