Nd6Ti2Se7O6
Alexandria ALEXAlex-ID: agm009745573 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B6C6D7_1_spg11
Nd2Ti2Se2O5 Nd2Se3 Nd2SeO2
2025-03-09 04:18:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009745573).
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 agm009745573
data_agm009745573
_cell_length_a 3.98441
_cell_length_b 12.34037
_cell_length_c 17.28043
_cell_angle_alpha 97.08847
_cell_angle_beta 90.05169
_cell_angle_gamma 89.93611
_cell_volume 843.16764
_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
Nd1 Nd 0.25277 0.59266 0.12621 1.00000
Nd2 Nd 0.75354 0.06644 0.89029 1.00000
Nd3 Nd 0.74723 0.40734 0.87379 1.00000
Nd4 Nd 0.74659 0.71528 0.86402 1.00000
Nd5 Nd 0.24789 0.98035 0.37406 1.00000
Nd6 Nd 0.75146 0.47444 0.28949 1.00000
Nd7 Nd 0.74817 0.67535 0.53235 1.00000
Nd8 Nd 0.25341 0.28472 0.13598 1.00000
Nd9 Nd 0.25183 0.32465 0.46765 1.00000
Nd10 Nd 0.24646 0.93356 0.10971 1.00000
Nd11 Nd 0.24854 0.52556 0.71051 1.00000
Nd12 Nd 0.75211 0.01965 0.62594 1.00000
Ti1 Ti 0.77581 0.77436 0.23168 1.00000
Ti2 Ti 0.21998 0.78895 0.68399 1.00000
Ti3 Ti 0.78002 0.21105 0.31601 1.00000
Ti4 Ti 0.22419 0.22564 0.76832 1.00000
Se1 Se 0.74778 0.79889 0.37429 1.00000
Se2 Se 0.24997 0.55677 0.41930 1.00000
Se3 Se 0.25278 0.87974 0.53470 1.00000
Se4 Se 0.74134 0.00236 0.24372 1.00000
Se5 Se 0.75003 0.44323 0.58070 1.00000
Se6 Se 0.24953 0.89838 0.93256 1.00000
Se7 Se 0.75264 0.42035 0.05949 1.00000
Se8 Se 0.75047 0.10162 0.06744 1.00000
Se9 Se 0.25492 0.23869 0.93145 1.00000
Se10 Se 0.25222 0.20111 0.62571 1.00000
Se11 Se 0.25866 0.99764 0.75628 1.00000
Se12 Se 0.74722 0.12026 0.46530 1.00000
Se13 Se 0.24736 0.57965 0.94051 1.00000
Se14 Se 0.74508 0.76131 0.06855 1.00000
O1 O 0.75689 0.81049 0.66920 1.00000
O2 O 0.24800 0.37406 0.78723 1.00000
O3 O 0.75840 0.21161 0.78651 1.00000
O4 O 0.74727 0.54672 0.78172 1.00000
O5 O 0.25053 0.66220 0.61494 1.00000
O6 O 0.25273 0.45328 0.21828 1.00000
O7 O 0.74947 0.33780 0.38506 1.00000
O8 O 0.24145 0.72095 0.77261 1.00000
O9 O 0.75855 0.27905 0.22739 1.00000
O10 O 0.75200 0.62594 0.21277 1.00000
O11 O 0.24311 0.18951 0.33080 1.00000
O12 O 0.24160 0.78839 0.21349 1.00000
