Ba2UTcN5
Alexandria ALEXAlex-ID: agm005164072 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_218_spg36
Ba2U(TcN3)2 Ba3U3N8 Ba2TcN3 BaN2
2023-01-16 23:41:43.937314
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005164072).
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 agm005164072
data_agm005164072
_cell_length_a 3.60307
_cell_length_b 8.00208
_cell_length_c 11.54145
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.01072
_cell_volume 324.22064
_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
Ba1 Ba 0.85788 0.71576 0.82567 1.00000
Ba2 Ba 0.11311 0.22622 0.66853 1.00000
Ba3 Ba 0.14212 0.28424 0.32567 1.00000
Ba4 Ba 0.88689 0.77378 0.16853 1.00000
U1 U 0.80104 0.60208 0.52578 1.00000
U2 U 0.19896 0.39792 0.02578 1.00000
Tc1 Tc 0.54736 0.09472 0.94098 1.00000
Tc2 Tc 0.45264 0.90528 0.44098 1.00000
N1 N 0.32648 0.65296 0.00412 1.00000
N2 N 0.67530 0.35061 0.90642 1.00000
N3 N 0.50048 0.00095 0.80450 1.00000
N4 N 0.29298 0.58597 0.63797 1.00000
N5 N 0.95258 0.90516 0.51000 1.00000
N6 N 0.67352 0.34704 0.50412 1.00000
N7 N 0.32470 0.64939 0.40642 1.00000
N8 N 0.49952 0.99905 0.30450 1.00000
N9 N 0.70702 0.41403 0.13797 1.00000
N10 N 0.04742 0.09484 0.01000 1.00000
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