NaCrI4
Alexandria ALEXAlex-ID: agm003753752 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1119_spg15
CrI3 NaI
2022-04-18 18:13:21.520412
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003753752).
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 agm003753752
data_agm003753752
_cell_length_a 7.16988
_cell_length_b 7.97732
_cell_length_c 10.04350
_cell_angle_alpha 106.21780
_cell_angle_beta 103.05114
_cell_angle_gamma 109.27869
_cell_volume 487.55663
_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 0.32526 0.57526 0.15052 1.00000
Na2 Na 0.67474 0.42474 0.84948 1.00000
Cr1 Cr 0.81089 0.06089 0.12177 1.00000
Cr2 Cr 0.18911 0.93911 0.87823 1.00000
I1 I 0.29406 0.04636 0.66555 1.00000
I2 I 0.04943 0.84856 0.10130 1.00000
I3 I 0.12851 0.38081 0.33445 1.00000
I4 I 0.44813 0.74726 0.89870 1.00000
I5 I 0.70594 0.95364 0.33445 1.00000
I6 I 0.87149 0.61919 0.66555 1.00000
I7 I 0.95057 0.15144 0.89870 1.00000
I8 I 0.55187 0.25274 0.10130 1.00000
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