Na5Te2I
Alexandria ALEXAlex-ID: agm005996094 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_1247_spg14
Na2Te NaI
2023-09-09 10:33:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996094).
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 agm005996094
data_agm005996094
_cell_length_a 9.03726
_cell_length_b 10.13893
_cell_length_c 12.45185
_cell_angle_alpha 90.00000
_cell_angle_beta 105.66045
_cell_angle_gamma 90.00000
_cell_volume 1098.58635
_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
Na1 Na 0.94396 0.12678 0.07685 1.00000
Na2 Na 0.95715 0.62433 0.09550 1.00000
Na3 Na 0.44396 0.37322 0.07685 1.00000
Na4 Na 0.45715 0.87567 0.09550 1.00000
Na5 Na 0.84302 0.86357 0.27143 1.00000
Na6 Na 0.85254 0.38743 0.26854 1.00000
Na7 Na 0.34302 0.63643 0.27143 1.00000
Na8 Na 0.78859 0.62752 0.48429 1.00000
Na9 Na 0.35254 0.11257 0.26854 1.00000
Na10 Na 0.28859 0.87248 0.48429 1.00000
Na11 Na 0.71141 0.12752 0.51571 1.00000
Na12 Na 0.64746 0.88743 0.73146 1.00000
Na13 Na 0.21141 0.37248 0.51571 1.00000
Na14 Na 0.65698 0.36357 0.72857 1.00000
Na15 Na 0.14746 0.61257 0.73146 1.00000
Na16 Na 0.15698 0.13643 0.72857 1.00000
Na17 Na 0.54285 0.12433 0.90450 1.00000
Na18 Na 0.55604 0.62678 0.92315 1.00000
Na19 Na 0.04285 0.37567 0.90450 1.00000
Na20 Na 0.05604 0.87322 0.92315 1.00000
Te1 Te 0.75137 0.87561 0.99908 1.00000
Te2 Te 0.25137 0.62439 0.99908 1.00000
Te3 Te 0.55587 0.87323 0.35845 1.00000
Te4 Te 0.05587 0.62677 0.35845 1.00000
Te5 Te 0.94413 0.37323 0.64155 1.00000
Te6 Te 0.44413 0.12677 0.64155 1.00000
Te7 Te 0.74863 0.37561 0.00092 1.00000
Te8 Te 0.24863 0.12439 0.00092 1.00000
I1 I 0.54176 0.37533 0.33857 1.00000
I2 I 0.04176 0.12467 0.33857 1.00000
I3 I 0.95824 0.87533 0.66143 1.00000
I4 I 0.45824 0.62467 0.66143 1.00000
