ThB14Mo
Alexandria ALEXAlex-ID: agm005754465 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_1_spg74
ThB6 B2Mo B
2023-07-18 14:05:09.504990
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754465).
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 agm005754465
data_agm005754465
_cell_length_a 5.89413
_cell_length_b 7.50568
_cell_length_c 7.50567
_cell_angle_alpha 66.60398
_cell_angle_beta 66.88084
_cell_angle_gamma 66.88084
_cell_volume 269.02349
_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 0.37301 0.12699 1.00000
Th2 Th 0.75000 0.62699 0.87301 1.00000
B1 B 0.66774 0.36011 0.30442 1.00000
B2 B 0.33226 0.63989 0.69558 1.00000
B3 B 0.16774 0.80442 0.86011 1.00000
B4 B 0.83226 0.19558 0.13989 1.00000
B5 B 0.11761 0.25057 0.51420 1.00000
B6 B 0.88239 0.74943 0.48580 1.00000
B7 B 0.61761 0.01420 0.75057 1.00000
B8 B 0.38239 0.98580 0.24943 1.00000
B9 B 0.07891 0.09247 0.74971 1.00000
B10 B 0.92109 0.90753 0.25029 1.00000
B11 B 0.57891 0.24971 0.59247 1.00000
B12 B 0.42109 0.75029 0.40753 1.00000
B13 B 0.72578 0.59549 0.27563 1.00000
B14 B 0.59690 0.40451 0.72437 1.00000
B15 B 0.22578 0.77563 0.09549 1.00000
B16 B 0.09690 0.22437 0.90451 1.00000
B17 B 0.27422 0.40451 0.72437 1.00000
B18 B 0.40310 0.59549 0.27563 1.00000
B19 B 0.77422 0.22437 0.90451 1.00000
B20 B 0.90310 0.77563 0.09549 1.00000
B21 B 0.32198 0.97597 0.87346 1.00000
B22 B 0.17141 0.02403 0.12654 1.00000
B23 B 0.82198 0.37346 0.47597 1.00000
B24 B 0.67141 0.62654 0.52403 1.00000
B25 B 0.67802 0.02403 0.12654 1.00000
B26 B 0.82859 0.97597 0.87346 1.00000
B27 B 0.17802 0.62654 0.52403 1.00000
B28 B 0.32859 0.37346 0.47597 1.00000
Mo1 Mo 0.50000 0.00000 0.50000 1.00000
Mo2 Mo 0.00000 0.00000 0.50000 1.00000
