CaLaIN
Alexandria ALEXAlex-ID: agm005201620 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD_1383_spg8
CaI2 Ca LaN
2022-07-10 15:26:09.281091
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005201620).
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
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# CIF generated by HEAS from Alexandria entry agm005201620
data_agm005201620
_cell_length_a 3.84893
_cell_length_b 3.84923
_cell_length_c 7.94961
_cell_angle_alpha 90.00825
_cell_angle_beta 103.99302
_cell_angle_gamma 120.00434
_cell_volume 97.93406
_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
Ca1 Ca 0.08403 0.94004 0.03955 1.00000
La1 La 0.52341 0.15959 0.69816 1.00000
I1 I 0.96197 0.37882 0.35565 1.00000
N1 N 0.30849 0.55235 0.87630 1.00000
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