NbTlWO6
Alexandria ALEXAlex-ID: agm019387482 · Space group: Ima2 (#46)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_691_spg74
NbTlWO6
2024-12-09 03:55:50.122610
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019387482).
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 agm019387482
data_agm019387482
_cell_length_a 7.49312
_cell_length_b 7.49312
_cell_length_c 7.49312
_cell_angle_alpha 120.09504
_cell_angle_beta 120.40184
_cell_angle_gamma 89.57043
_cell_volume 296.36114
_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
Nb1 Nb 0.51531 0.00000 0.51531 1.00000
Nb2 Nb 0.51531 0.50000 0.01531 1.00000
Tl1 Tl 0.24971 0.88853 0.86118 1.00000
Tl2 Tl 0.97265 0.11147 0.36118 1.00000
W1 W 0.01105 0.50770 0.00334 1.00000
W2 W 0.49564 0.49230 0.50334 1.00000
O1 O 0.18716 0.44443 0.24274 1.00000
O2 O 0.54275 0.81135 0.23140 1.00000
O3 O 0.55312 0.43985 0.25025 1.00000
O4 O 0.17457 0.80770 0.23439 1.00000
O5 O 0.55312 0.80287 0.61327 1.00000
O6 O 0.17457 0.44018 0.86688 1.00000
O7 O 0.79831 0.55557 0.74274 1.00000
O8 O 0.42005 0.18865 0.73140 1.00000
O9 O 0.42669 0.55982 0.73439 1.00000
O10 O 0.81040 0.19713 0.75025 1.00000
O11 O 0.42669 0.19230 0.36688 1.00000
O12 O 0.81040 0.56015 0.11327 1.00000
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