NaLi(VI3)2
Alexandria ALEXAlex-ID: agm071295641 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_2679_spg212
LiV5I12 NaI LiI V
2024-08-07 02:29:23.818140
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071295641).
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 agm071295641
data_agm071295641
_cell_length_a 12.62645
_cell_length_b 12.62645
_cell_length_c 12.62645
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2013.00238
_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 0.12500 0.12500 0.12500 1.00000
Na2 Na 0.37500 0.87500 0.62500 1.00000
Na3 Na 0.87500 0.62500 0.37500 1.00000
Na4 Na 0.62500 0.37500 0.87500 1.00000
Li1 Li 0.62500 0.62500 0.62500 1.00000
Li2 Li 0.87500 0.37500 0.12500 1.00000
Li3 Li 0.37500 0.12500 0.87500 1.00000
Li4 Li 0.12500 0.87500 0.37500 1.00000
V1 V 0.49461 0.49461 0.49461 1.00000
V2 V 0.00539 0.50539 0.99461 1.00000
V3 V 0.50539 0.99461 0.00539 1.00000
V4 V 0.99461 0.00539 0.50539 1.00000
V5 V 0.74461 0.24461 0.25539 1.00000
V6 V 0.75539 0.75539 0.75539 1.00000
V7 V 0.24461 0.25539 0.74461 1.00000
V8 V 0.25539 0.74461 0.24461 1.00000
I1 I 0.37001 0.87366 0.36107 1.00000
I2 I 0.12999 0.12634 0.86107 1.00000
I3 I 0.62999 0.37366 0.13893 1.00000
I4 I 0.87001 0.62634 0.63893 1.00000
I5 I 0.36107 0.37001 0.87366 1.00000
I6 I 0.86107 0.12999 0.12634 1.00000
I7 I 0.13893 0.62999 0.37366 1.00000
I8 I 0.63893 0.87001 0.62634 1.00000
I9 I 0.87366 0.36107 0.37001 1.00000
I10 I 0.12634 0.86107 0.12999 1.00000
I11 I 0.37366 0.13893 0.62999 1.00000
I12 I 0.62634 0.63893 0.87001 1.00000
I13 I 0.12366 0.12001 0.38893 1.00000
I14 I 0.37634 0.87999 0.88893 1.00000
I15 I 0.62366 0.37999 0.61107 1.00000
I16 I 0.87634 0.62001 0.11107 1.00000
I17 I 0.62001 0.11107 0.87634 1.00000
I18 I 0.37999 0.61107 0.62366 1.00000
I19 I 0.87999 0.88893 0.37634 1.00000
I20 I 0.12001 0.38893 0.12366 1.00000
I21 I 0.61107 0.62366 0.37999 1.00000
I22 I 0.11107 0.87634 0.62001 1.00000
I23 I 0.38893 0.12366 0.12001 1.00000
I24 I 0.88893 0.37634 0.87999 1.00000
