Li13Ca8InAs12
Alexandria ALEXAlex-ID: agm009019095 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB8C12D13_0_spg8
Li4Ca3As4 Li2As LiCaInAs2 LiCaAs
2025-02-07 08:58:34
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009019095).
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 agm009019095
data_agm009019095
_cell_length_a 8.30672
_cell_length_b 8.30672
_cell_length_c 19.27186
_cell_angle_alpha 83.29323
_cell_angle_beta 96.70677
_cell_angle_gamma 149.39818
_cell_volume 671.97352
_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 0.89903 0.10097 0.33905 1.00000
Li2 Li 0.39583 0.60417 0.83807 1.00000
Li3 Li 0.60660 0.39340 0.15945 1.00000
Li4 Li 0.10944 0.89056 0.66532 1.00000
Li5 Li 0.18710 0.81290 0.46430 1.00000
Li6 Li 0.69589 0.30411 0.95462 1.00000
Li7 Li 0.30749 0.69251 0.03831 1.00000
Li8 Li 0.81226 0.18774 0.55300 1.00000
Li9 Li 0.76578 0.23422 0.23085 1.00000
Li10 Li 0.25231 0.74769 0.75466 1.00000
Li11 Li 0.74576 0.25424 0.82774 1.00000
Li12 Li 0.24855 0.75145 0.16278 1.00000
Li13 Li 0.75860 0.24140 0.67595 1.00000
Ca1 Ca 0.11108 0.88892 0.03266 1.00000
Ca2 Ca 0.61176 0.38824 0.55537 1.00000
Ca3 Ca 0.39650 0.60350 0.47081 1.00000
Ca4 Ca 0.89156 0.10844 0.94909 1.00000
Ca5 Ca 0.56660 0.43340 0.33683 1.00000
Ca6 Ca 0.07188 0.92812 0.82859 1.00000
Ca7 Ca 0.92744 0.07256 0.15575 1.00000
Ca8 Ca 0.43357 0.56643 0.67551 1.00000
In1 In 0.24613 0.75387 0.32642 1.00000
As1 As 0.75617 0.24383 0.41553 1.00000
As2 As 0.25501 0.74499 0.90595 1.00000
As3 As 0.74354 0.25646 0.09166 1.00000
As4 As 0.24943 0.75057 0.59245 1.00000
As5 As 0.02504 0.97496 0.44175 1.00000
As6 As 0.52709 0.47291 0.93868 1.00000
As7 As 0.47565 0.52435 0.05839 1.00000
As8 As 0.97795 0.02205 0.56363 1.00000
As9 As 0.38443 0.61557 0.26035 1.00000
As10 As 0.88633 0.11367 0.76875 1.00000
As11 As 0.10829 0.89171 0.23598 1.00000
As12 As 0.61878 0.38122 0.73175 1.00000
