Cs3Nb2AsSe11
Alexandria ALEXAlex-ID: agm003242520 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D11_4_spg9
Cs3Nb2AsSe11
2021-12-16 23:37:01.805012
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003242520).
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 agm003242520
data_agm003242520
_cell_length_a 10.61479
_cell_length_b 10.61479
_cell_length_c 10.41226
_cell_angle_alpha 85.14247
_cell_angle_beta 85.14247
_cell_angle_gamma 85.47836
_cell_volume 1161.73754
_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
Cs1 Cs 0.35646 0.19492 0.65797 1.00000
Cs2 Cs 0.19492 0.35646 0.15797 1.00000
Cs3 Cs 0.95702 0.81630 0.39740 1.00000
Cs4 Cs 0.81630 0.95702 0.89740 1.00000
Cs5 Cs 0.55920 0.70973 0.56094 1.00000
Cs6 Cs 0.70973 0.55920 0.06094 1.00000
Nb1 Nb 0.45768 0.92103 0.16845 1.00000
Nb2 Nb 0.20423 0.80839 0.98458 1.00000
Nb3 Nb 0.92103 0.45768 0.66845 1.00000
Nb4 Nb 0.80839 0.20423 0.48458 1.00000
As1 As 0.59345 0.25128 0.22618 1.00000
As2 As 0.25128 0.59345 0.72618 1.00000
Se1 Se 0.43903 0.10924 0.32439 1.00000
Se2 Se 0.13489 0.04623 0.92643 1.00000
Se3 Se 0.37559 0.61634 0.91330 1.00000
Se4 Se 0.89028 0.46403 0.41811 1.00000
Se5 Se 0.80909 0.16514 0.23553 1.00000
Se6 Se 0.48917 0.09965 0.98466 1.00000
Se7 Se 0.61634 0.37559 0.41330 1.00000
Se8 Se 0.16514 0.80909 0.73553 1.00000
Se9 Se 0.66274 0.84072 0.22479 1.00000
Se10 Se 0.02546 0.69579 0.06352 1.00000
Se11 Se 0.69579 0.02546 0.56352 1.00000
Se12 Se 0.09965 0.48917 0.48466 1.00000
Se13 Se 0.70180 0.34440 0.68390 1.00000
Se14 Se 0.46403 0.89028 0.91811 1.00000
Se15 Se 0.18726 0.98838 0.14335 1.00000
Se16 Se 0.98838 0.18726 0.64335 1.00000
Se17 Se 0.84072 0.66274 0.72479 1.00000
Se18 Se 0.83141 0.30786 0.86395 1.00000
Se19 Se 0.30786 0.83141 0.36395 1.00000
Se20 Se 0.04623 0.13489 0.42643 1.00000
Se21 Se 0.34440 0.70180 0.18390 1.00000
Se22 Se 0.10924 0.43903 0.82439 1.00000
