Li6Ti3As8O29

Alexandria ALEX

Alex-ID: agm017450160 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li6Ti3As8O29

Alex-ID

agm017450160

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,317.07

Å³

晶胞参数 a

10.2060

晶胞参数 b

10.2853

晶胞参数 c

14.4620

α 角

92.84

β 角

90.03

γ 角

119.66

组成

元素组成（原子分数）

组成信息

化学式

Li6Ti3As8O29

12.00 · 13.0%

6.00 · 6.5%

16.00 · 17.4%

58.00 · 63.0%

能量与稳定性

凸包上方能量

0.0332

eV/atom

形成能

-2.2008

eV/atom

校正后总能量

-634.7779

原始总能量

-594.0450

电子结构

间接带隙

2.6017

直接带隙

2.6029

费米能级态密度

0.0000

总磁矩

0.4666

μB

其他信息

原型 ID

A3B6C8D29_22_spg1

分解产物

LiTiAsO5 LiTi2(AsO4)3 LiAsO3

计算时间

2024-11-16 07:56:17.161960

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017450160).

文献引用

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

BibTeX

@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...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm017450160
data_agm017450160
_cell_length_a     10.20603
_cell_length_b     10.28530
_cell_length_c     14.46204
_cell_angle_alpha  92.83941
_cell_angle_beta   90.02504
_cell_angle_gamma  119.65792
_cell_volume       1317.06671
_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 0.35227 0.11454 0.93623 1.00000
  Li2 Li 0.76984 0.10346 0.43660 1.00000
  Li3 Li 0.65220 0.32867 0.61552 1.00000
  Li4 Li 0.67557 0.32385 0.11296 1.00000
  Li5 Li 0.76644 0.69156 0.92272 1.00000
  Li6 Li 0.08391 0.33420 0.56169 1.00000
  Li7 Li 0.92222 0.68714 0.42368 1.00000
  Li8 Li 0.25199 0.34120 0.06130 1.00000
  Li9 Li 0.20943 0.88373 0.55884 1.00000
  Li10 Li 0.66798 0.88162 0.06036 1.00000
  Li11 Li 0.06457 0.04610 0.99590 1.00000
  Li12 Li 0.04898 0.05241 0.47121 1.00000
  Ti1 Ti 0.98930 0.44135 0.77924 1.00000
  Ti2 Ti 0.00329 0.56069 0.23965 1.00000
  Ti3 Ti 0.45256 0.44195 0.27972 1.00000
  Ti4 Ti 0.55746 0.56449 0.74000 1.00000
  Ti5 Ti 0.42882 0.00387 0.74123 1.00000
  Ti6 Ti 0.57421 0.00401 0.24498 1.00000
  As1 As 0.32646 0.11079 0.15740 1.00000
  As2 As 0.29197 0.21269 0.65436 1.00000
  As3 As 0.78054 0.10881 0.65836 1.00000
  As4 As 0.64939 0.33671 0.87350 1.00000
  As5 As 0.68647 0.33705 0.37479 1.00000
  As6 As 0.92094 0.20848 0.15324 1.00000
  As7 As 0.09735 0.32176 0.34834 1.00000
  As8 As 0.75714 0.65520 0.14702 1.00000
  As9 As 0.22643 0.32364 0.84879 1.00000
  As10 As 0.89746 0.65755 0.64816 1.00000
  As11 As 0.07263 0.80067 0.84204 1.00000
  As12 As 0.30392 0.64733 0.63986 1.00000
  As13 As 0.34164 0.64770 0.14286 1.00000
  As14 As 0.22903 0.91703 0.33770 1.00000
  As15 As 0.72906 0.79926 0.34138 1.00000
  As16 As 0.67914 0.91651 0.83927 1.00000
  O1 O 0.22142 0.99027 0.44196 1.00000
  O2 O 0.31677 0.05904 0.65089 1.00000
  O3 O 0.24518 0.23865 0.94053 1.00000
  O4 O 0.33788 0.28239 0.17406 1.00000
  O5 O 0.50040 0.12094 0.17409 1.00000
  O6 O 0.48727 0.18322 0.82153 1.00000
  O7 O 0.61855 0.12419 0.67572 1.00000
  O8 O 0.73696 0.98623 0.94643 1.00000
  O9 O 0.74011 0.05902 0.15366 1.00000
  O10 O 0.51566 0.31607 0.33775 1.00000
  O11 O 0.47161 0.36561 0.66578 1.00000
  O12 O 0.69624 0.18307 0.32384 1.00000
  O13 O 0.61517 0.31954 0.98685 1.00000
  O14 O 0.70544 0.32984 0.48860 1.00000
  O15 O 0.80162 0.31859 0.83879 1.00000
  O16 O 0.61156 0.48967 0.18063 1.00000
  O17 O 0.66964 0.50023 0.83198 1.00000
  O18 O 0.94080 0.28163 0.67313 1.00000
  O19 O 0.00642 0.18679 0.25455 1.00000
  O20 O 0.99718 0.23000 0.43940 1.00000
  O21 O 0.02605 0.20028 0.06750 1.00000
  O22 O 0.89744 0.36409 0.16322 1.00000
  O23 O 0.82852 0.49836 0.32988 1.00000
  O24 O 0.07679 0.35374 0.85764 1.00000
  O25 O 0.87651 0.49112 0.68160 1.00000
  O26 O 0.71813 0.63117 0.64960 1.00000
  O27 O 0.18306 0.18871 0.75503 1.00000
  O28 O 0.18287 0.20927 0.56766 1.00000
  O29 O 0.87635 0.85692 0.41480 1.00000
  O30 O 0.27713 0.35175 0.35753 1.00000
  O31 O 0.08873 0.47621 0.32081 1.00000
  O32 O 0.91062 0.62912 0.14954 1.00000
  O33 O 0.17978 0.55789 0.72611 1.00000
  O34 O 0.02407 0.61746 0.85610 1.00000
  O35 O 0.98338 0.85562 0.91793 1.00000
  O36 O 0.99185 0.72055 0.55056 1.00000
  O37 O 0.00827 0.80956 0.72890 1.00000
  O38 O 0.07884 0.73813 0.32690 1.00000
  O39 O 0.37670 0.55875 0.22945 1.00000
  O40 O 0.38692 0.47954 0.81961 1.00000
  O41 O 0.18003 0.65434 0.17043 1.00000
  O42 O 0.32482 0.55471 0.04152 1.00000
  O43 O 0.22583 0.55033 0.53939 1.00000
  O44 O 0.33503 0.82934 0.64480 1.00000
  O45 O 0.59626 0.61633 0.35702 1.00000
  O46 O 0.47166 0.65285 0.66771 1.00000
  O47 O 0.26203 0.92476 0.83706 1.00000
  O48 O 0.19873 0.00688 0.24527 1.00000
  O49 O 0.24599 0.03164 0.05393 1.00000
  O50 O 0.39596 0.91980 0.31516 1.00000
  O51 O 0.49098 0.83049 0.15058 1.00000
  O52 O 0.51230 0.90739 0.80563 1.00000
  O53 O 0.66153 0.74128 0.82553 1.00000
  O54 O 0.72682 0.71928 0.04963 1.00000
  O55 O 0.79769 0.80817 0.22710 1.00000
  O56 O 0.65971 0.92110 0.33748 1.00000
  O57 O 0.77239 0.02334 0.55649 1.00000
  O58 O 0.80735 0.01576 0.75216 1.00000

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