LiMoAs2O7
Alexandria ALEXAlex-ID: agm013203403 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D7_5_spg15
MoAs2O7 LiAsO3 MoO2 As2O3
2025-01-02 17:49:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013203403).
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 agm013203403
data_agm013203403
_cell_length_a 6.79094
_cell_length_b 6.79094
_cell_length_c 14.24705
_cell_angle_alpha 74.88438
_cell_angle_beta 105.11562
_cell_angle_gamma 98.75622
_cell_volume 609.84565
_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 0.45303 0.73851 0.83989 1.00000
Li2 Li 0.26149 0.54697 0.33989 1.00000
Li3 Li 0.73851 0.45303 0.66011 1.00000
Li4 Li 0.54697 0.26149 0.16011 1.00000
Mo1 Mo 0.90496 0.62911 0.14011 1.00000
Mo2 Mo 0.62911 0.90496 0.35989 1.00000
Mo3 Mo 0.37089 0.09504 0.64011 1.00000
Mo4 Mo 0.09504 0.37089 0.85989 1.00000
As1 As 0.24716 0.58604 0.63692 1.00000
As2 As 0.16972 0.91997 0.42576 1.00000
As3 As 0.91997 0.16972 0.07424 1.00000
As4 As 0.41396 0.75284 0.13692 1.00000
As5 As 0.75284 0.41396 0.36308 1.00000
As6 As 0.83028 0.08003 0.57424 1.00000
As7 As 0.08003 0.83028 0.92576 1.00000
As8 As 0.58604 0.24716 0.86308 1.00000
O1 O 0.40304 0.42460 0.62317 1.00000
O2 O 0.42460 0.40304 0.87683 1.00000
O3 O 0.31248 0.82931 0.36634 1.00000
O4 O 0.40556 0.77140 0.68821 1.00000
O5 O 0.59696 0.57540 0.37683 1.00000
O6 O 0.57540 0.59696 0.12317 1.00000
O7 O 0.68752 0.17069 0.63366 1.00000
O8 O 0.59444 0.22860 0.31179 1.00000
O9 O 0.01706 0.05917 0.85062 1.00000
O10 O 0.94080 0.53233 0.30269 1.00000
O11 O 0.89954 0.30142 0.48253 1.00000
O12 O 0.88945 0.70205 0.98198 1.00000
O13 O 0.70205 0.88945 0.51802 1.00000
O14 O 0.05917 0.01706 0.64938 1.00000
O15 O 0.30142 0.89954 0.01747 1.00000
O16 O 0.82931 0.31248 0.13366 1.00000
O17 O 0.53233 0.94080 0.19731 1.00000
O18 O 0.22860 0.59444 0.18821 1.00000
O19 O 0.77140 0.40556 0.81179 1.00000
O20 O 0.46767 0.05920 0.80269 1.00000
O21 O 0.17069 0.68752 0.86634 1.00000
O22 O 0.69858 0.10046 0.98253 1.00000
O23 O 0.94083 0.98294 0.35062 1.00000
O24 O 0.29795 0.11055 0.48198 1.00000
O25 O 0.11055 0.29795 0.01802 1.00000
O26 O 0.10046 0.69858 0.51747 1.00000
O27 O 0.05920 0.46767 0.69731 1.00000
O28 O 0.98294 0.94083 0.14938 1.00000
