NaTc12Br25
Alexandria ALEXAlex-ID: agm005228762 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB12C25_0_spg2
NaTc12Br25
2024-10-06 06:34:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005228762).
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 agm005228762
data_agm005228762
_cell_length_a 9.83277
_cell_length_b 10.97524
_cell_length_c 11.75874
_cell_angle_alpha 83.51919
_cell_angle_beta 77.04998
_cell_angle_gamma 89.09560
_cell_volume 1228.73060
_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
Na1 Na 0.50000 0.00000 0.00000 1.00000
Tc1 Tc 0.82274 0.25251 0.12086 1.00000
Tc2 Tc 0.17726 0.74749 0.87914 1.00000
Tc3 Tc 0.75302 0.11802 0.27509 1.00000
Tc4 Tc 0.24698 0.88198 0.72491 1.00000
Tc5 Tc 0.06423 0.27732 0.18939 1.00000
Tc6 Tc 0.93577 0.72268 0.81061 1.00000
Tc7 Tc 0.84789 0.42601 0.25996 1.00000
Tc8 Tc 0.15211 0.57399 0.74004 1.00000
Tc9 Tc 0.77554 0.29251 0.41626 1.00000
Tc10 Tc 0.22446 0.70749 0.58374 1.00000
Tc11 Tc 0.99245 0.14481 0.34636 1.00000
Tc12 Tc 0.00755 0.85519 0.65364 1.00000
Br1 Br 0.93798 0.95917 0.26037 1.00000
Br2 Br 0.06202 0.04083 0.73963 1.00000
Br3 Br 0.97902 0.27399 0.50980 1.00000
Br4 Br 0.02098 0.72601 0.49020 1.00000
Br5 Br 0.64815 0.41985 0.16015 1.00000
Br6 Br 0.35185 0.58015 0.83985 1.00000
Br7 Br 0.09239 0.46957 0.27738 1.00000
Br8 Br 0.90761 0.53043 0.72262 1.00000
Br9 Br 0.00000 0.50000 0.00000 1.00000
Br10 Br 0.59292 0.96047 0.23098 1.00000
Br11 Br 0.40708 0.03953 0.76902 1.00000
Br12 Br 0.20003 0.03642 0.40381 1.00000
Br13 Br 0.79997 0.96358 0.59619 1.00000
Br14 Br 0.54733 0.21332 0.39527 1.00000
Br15 Br 0.45267 0.78668 0.60473 1.00000
Br16 Br 0.04726 0.16155 0.02274 1.00000
Br17 Br 0.95274 0.83845 0.97726 1.00000
Br18 Br 0.77841 0.63697 0.30704 1.00000
Br19 Br 0.22159 0.36303 0.69296 1.00000
Br20 Br 0.71913 0.20511 0.95095 1.00000
Br21 Br 0.28087 0.79489 0.04905 1.00000
Br22 Br 0.32458 0.26624 0.11981 1.00000
Br23 Br 0.67542 0.73376 0.88019 1.00000
Br24 Br 0.64833 0.39827 0.58345 1.00000
Br25 Br 0.35167 0.60173 0.41655 1.00000
