Ce6Ti2Se7O6
Alexandria ALEXAlex-ID: agm009744447 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B6C6D7_1_spg11
Ce4Ti(SeO)4 TiSe2
2024-12-27 03:26:05.560132
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009744447).
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 agm009744447
data_agm009744447
_cell_length_a 3.94617
_cell_length_b 12.24099
_cell_length_c 17.12215
_cell_angle_alpha 83.95722
_cell_angle_beta 90.00006
_cell_angle_gamma 89.99997
_cell_volume 822.49082
_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
Ce1 Ce 0.75001 0.59680 0.87120 1.00000
Ce2 Ce 0.24999 0.07095 0.10904 1.00000
Ce3 Ce 0.24999 0.40320 0.12880 1.00000
Ce4 Ce 0.24998 0.71676 0.14115 1.00000
Ce5 Ce 0.75001 0.97917 0.62712 1.00000
Ce6 Ce 0.25001 0.47583 0.70820 1.00000
Ce7 Ce 0.24999 0.67860 0.46514 1.00000
Ce8 Ce 0.75002 0.28324 0.85885 1.00000
Ce9 Ce 0.75001 0.32140 0.53486 1.00000
Ce10 Ce 0.75001 0.92905 0.89096 1.00000
Ce11 Ce 0.74999 0.52417 0.29180 1.00000
Ce12 Ce 0.24999 0.02083 0.37288 1.00000
Ti1 Ti 0.25001 0.78039 0.77279 1.00000
Ti2 Ti 0.74999 0.79443 0.31828 1.00000
Ti3 Ti 0.25001 0.20557 0.68172 1.00000
Ti4 Ti 0.74999 0.21961 0.22721 1.00000
Se1 Se 0.25001 0.79660 0.62648 1.00000
Se2 Se 0.75000 0.55800 0.58104 1.00000
Se3 Se 0.74999 0.88140 0.46622 1.00000
Se4 Se 0.25001 0.00149 0.75773 1.00000
Se5 Se 0.25000 0.44200 0.41896 1.00000
Se6 Se 0.74999 0.89929 0.06873 1.00000
Se7 Se 0.25001 0.42223 0.93723 1.00000
Se8 Se 0.25001 0.10071 0.93127 1.00000
Se9 Se 0.74999 0.24437 0.06190 1.00000
Se10 Se 0.74999 0.20340 0.37352 1.00000
Se11 Se 0.74999 0.99851 0.24227 1.00000
Se12 Se 0.25001 0.11860 0.53378 1.00000
Se13 Se 0.74999 0.57777 0.06277 1.00000
Se14 Se 0.25001 0.75563 0.93810 1.00000
O1 O 0.24999 0.81236 0.33271 1.00000
O2 O 0.74999 0.37815 0.21202 1.00000
O3 O 0.24999 0.21029 0.20643 1.00000
O4 O 0.24999 0.54676 0.22236 1.00000
O5 O 0.74999 0.65914 0.38716 1.00000
O6 O 0.75001 0.45324 0.77764 1.00000
O7 O 0.25001 0.34086 0.61284 1.00000
O8 O 0.74999 0.71857 0.22712 1.00000
O9 O 0.25001 0.28143 0.77288 1.00000
O10 O 0.25001 0.62185 0.78798 1.00000
O11 O 0.75001 0.18764 0.66729 1.00000
O12 O 0.75001 0.78971 0.79357 1.00000
