Li13Ca8InP12
Alexandria ALEXAlex-ID: agm009019081 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB8C12D13_0_spg8
Li4Ca3P4 Li3P LiCaInP2 LiCaP
2025-03-12 01:01:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009019081).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm009019081
data_agm009019081
_cell_length_a 8.06374
_cell_length_b 8.06374
_cell_length_c 18.67434
_cell_angle_alpha 83.23878
_cell_angle_beta 96.76122
_cell_angle_gamma 149.44789
_cell_volume 612.63071
_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 0.89867 0.10133 0.34024 1.00000
Li2 Li 0.39367 0.60633 0.83865 1.00000
Li3 Li 0.60718 0.39282 0.15949 1.00000
Li4 Li 0.10781 0.89219 0.66498 1.00000
Li5 Li 0.18581 0.81419 0.46530 1.00000
Li6 Li 0.69395 0.30605 0.95463 1.00000
Li7 Li 0.30769 0.69231 0.03844 1.00000
Li8 Li 0.81119 0.18881 0.55198 1.00000
Li9 Li 0.77065 0.22935 0.22909 1.00000
Li10 Li 0.25038 0.74962 0.75438 1.00000
Li11 Li 0.74356 0.25644 0.82771 1.00000
Li12 Li 0.24808 0.75192 0.16244 1.00000
Li13 Li 0.75816 0.24184 0.67599 1.00000
Ca1 Ca 0.11110 0.88890 0.03266 1.00000
Ca2 Ca 0.61139 0.38861 0.55556 1.00000
Ca3 Ca 0.39447 0.60553 0.47081 1.00000
Ca4 Ca 0.88947 0.11053 0.94925 1.00000
Ca5 Ca 0.56381 0.43619 0.33710 1.00000
Ca6 Ca 0.06976 0.93024 0.82913 1.00000
Ca7 Ca 0.92999 0.07001 0.15494 1.00000
Ca8 Ca 0.43260 0.56740 0.67566 1.00000
In1 In 0.24338 0.75662 0.32580 1.00000
P1 P 0.75409 0.24591 0.41398 1.00000
P2 P 0.25251 0.74749 0.90654 1.00000
P3 P 0.74442 0.25558 0.09217 1.00000
P4 P 0.24938 0.75062 0.59228 1.00000
P5 P 0.02266 0.97734 0.44592 1.00000
P6 P 0.52377 0.47623 0.94330 1.00000
P7 P 0.47716 0.52284 0.05470 1.00000
P8 P 0.97830 0.02170 0.55867 1.00000
P9 P 0.38149 0.61851 0.26168 1.00000
P10 P 0.88422 0.11578 0.76991 1.00000
P11 P 0.10776 0.89224 0.23574 1.00000
P12 P 0.61800 0.38200 0.73085 1.00000
