NaZr2Te4I10O
Alexandria ALEXAlex-ID: agm011230985 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4E10_63_spg2
TeI Na2ZrI6 Te2I ZrI4 ZrO2
2024-05-03 14:04:47.402227
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011230985).
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 agm011230985
data_agm011230985
_cell_length_a 8.44888
_cell_length_b 10.75751
_cell_length_c 10.28848
_cell_angle_alpha 75.86550
_cell_angle_beta 89.62565
_cell_angle_gamma 69.07314
_cell_volume 843.61561
_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 0.48086 0.00080 0.50038 1.00000
Zr1 Zr 0.48128 0.38598 0.37998 1.00000
Zr2 Zr 0.47949 0.61615 0.62083 1.00000
Te1 Te 0.10068 0.97585 0.83584 1.00000
Te2 Te 0.86060 0.02647 0.16492 1.00000
Te3 Te 0.76251 0.12644 0.89454 1.00000
Te4 Te 0.19875 0.87590 0.10622 1.00000
I1 I 0.47437 0.18613 0.19730 1.00000
I2 I 0.22199 0.29117 0.50963 1.00000
I3 I 0.75082 0.14386 0.54229 1.00000
I4 I 0.16565 0.58560 0.21883 1.00000
I5 I 0.27847 0.52519 0.80461 1.00000
I6 I 0.68265 0.47668 0.19627 1.00000
I7 I 0.79549 0.41660 0.78175 1.00000
I8 I 0.21012 0.85831 0.45855 1.00000
I9 I 0.73916 0.71068 0.49131 1.00000
I10 I 0.48679 0.81581 0.80354 1.00000
O1 O 0.48033 0.50112 0.50036 1.00000
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