Li(Ca3Al)2
Alexandria ALEXAlex-ID: agm005703638 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_712_spg71
Li2Ca Ca8Al3 Ca
2023-07-08 13:21:03.987999
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005703638).
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 agm005703638
data_agm005703638
_cell_length_a 10.36344
_cell_length_b 9.28138
_cell_length_c 9.28138
_cell_angle_alpha 65.85184
_cell_angle_beta 56.06224
_cell_angle_gamma 56.06225
_cell_volume 608.30323
_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
Li1 Li 0.50000 0.50000 0.50000 1.00000
Li2 Li 0.00000 0.00000 0.00000 1.00000
Ca1 Ca 0.27835 0.18831 0.81169 1.00000
Ca2 Ca 0.72165 0.81169 0.18831 1.00000
Ca3 Ca 0.72165 0.18831 0.81169 1.00000
Ca4 Ca 0.27835 0.81169 0.18831 1.00000
Ca5 Ca 0.75733 0.44865 0.03669 1.00000
Ca6 Ca 0.24267 0.55135 0.96331 1.00000
Ca7 Ca 0.75733 0.03669 0.44865 1.00000
Ca8 Ca 0.24267 0.96331 0.55135 1.00000
Ca9 Ca 0.98170 0.32226 0.32226 1.00000
Ca10 Ca 0.01830 0.67774 0.67774 1.00000
Ca11 Ca 0.37379 0.32226 0.32226 1.00000
Ca12 Ca 0.62621 0.67774 0.67774 1.00000
Al1 Al 0.38707 0.11293 0.11293 1.00000
Al2 Al 0.61293 0.88707 0.88707 1.00000
Al3 Al 1.00000 0.35722 0.64278 1.00000
Al4 Al 0.00000 0.64278 0.35722 1.00000
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