La2(WO3)19

Alexandria ALEX

Alex-ID: agm005262867 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

La2(WO3)19

Alex-ID

agm005262867

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,118.30

Å³

晶胞参数 a

8.6950

晶胞参数 b

8.7008

晶胞参数 c

16.4980

α 角

83.97

β 角

77.90

γ 角

66.43

组成

元素组成（原子分数）

组成信息

化学式

La2(WO3)19

2.00 · 2.6%

19.00 · 24.4%

57.00 · 73.1%

能量与稳定性

凸包上方能量

0.0018

eV/atom

形成能

-2.2854

eV/atom

校正后总能量

-716.8409

原始总能量

-594.1414

电子结构

间接带隙

0.0000

直接带隙

0.0038

费米能级态密度

3.8390

总磁矩

-0.2649

μB

其他信息

原型 ID

A2B19C57_0_spg2

分解产物

La(WO3)11 WO2 La2WO6

计算时间

2023-02-01 16:45:17.386134

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: agm005262867).

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 agm005262867
data_agm005262867
_cell_length_a     8.69505
_cell_length_b     8.70077
_cell_length_c     16.49805
_cell_angle_alpha  83.97092
_cell_angle_beta   77.89798
_cell_angle_gamma  66.43395
_cell_volume       1118.30316
_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
  La1 La 0.55075 0.63343 0.23729 1.00000
  La2 La 0.44925 0.36657 0.76271 1.00000
  W1 W 0.26216 0.15399 0.68158 1.00000
  W2 W 0.47813 0.68579 0.62867 1.00000
  W3 W 0.69231 0.20334 0.57605 1.00000
  W4 W 0.89686 0.73316 0.52587 1.00000
  W5 W 0.10314 0.26684 0.47413 1.00000
  W6 W 0.30769 0.79666 0.42395 1.00000
  W7 W 0.52187 0.31421 0.37133 1.00000
  W8 W 0.73784 0.84601 0.31842 1.00000
  W9 W 0.95078 0.36566 0.26515 1.00000
  W10 W 0.15166 0.89921 0.20898 1.00000
  W11 W 0.36514 0.41765 0.15672 1.00000
  W12 W 0.58278 0.94972 0.10308 1.00000
  W13 W 0.79416 0.46772 0.05067 1.00000
  W14 W 0.00000 0.00000 0.00000 1.00000
  W15 W 0.20584 0.53228 0.94933 1.00000
  W16 W 0.41722 0.05028 0.89692 1.00000
  W17 W 0.63486 0.58235 0.84328 1.00000
  W18 W 0.84834 0.10079 0.79102 1.00000
  W19 W 0.04922 0.63434 0.73485 1.00000
  O1 O 0.26837 0.64978 0.68691 1.00000
  O2 O 0.16677 0.39344 0.71129 1.00000
  O3 O 0.47335 0.18806 0.63535 1.00000
  O4 O 0.36870 0.91963 0.65827 1.00000
  O5 O 0.68392 0.70941 0.57918 1.00000
  O6 O 0.57428 0.44414 0.61063 1.00000
  O7 O 0.89452 0.23633 0.52685 1.00000
  O8 O 0.75457 0.16386 0.68665 1.00000
  O9 O 0.78903 0.97393 0.55278 1.00000
  O10 O 0.97482 0.68426 0.63176 1.00000
  O11 O 0.10548 0.76367 0.47315 1.00000
  O12 O 0.00000 0.50000 0.50000 1.00000
  O13 O 0.31608 0.29059 0.42082 1.00000
  O14 O 0.18554 0.20911 0.57919 1.00000
  O15 O 0.21097 0.02607 0.44722 1.00000
  O16 O 0.52665 0.81194 0.36465 1.00000
  O17 O 0.39534 0.73543 0.52628 1.00000
  O18 O 0.42572 0.55586 0.38937 1.00000
  O19 O 0.73163 0.35022 0.31309 1.00000
  O20 O 0.60466 0.26457 0.47372 1.00000
  O21 O 0.63130 0.08037 0.34173 1.00000
  O22 O 0.81446 0.79089 0.42081 1.00000
  O23 O 0.94684 0.86864 0.26264 1.00000
  O24 O 0.83323 0.60656 0.28871 1.00000
  O25 O 0.15631 0.39659 0.21085 1.00000
  O26 O 0.02518 0.31574 0.36824 1.00000
  O27 O 0.05191 0.13224 0.23648 1.00000
  O28 O 0.37212 0.91275 0.16070 1.00000
  O29 O 0.24543 0.83614 0.31335 1.00000
  O30 O 0.27058 0.65686 0.18568 1.00000
  O31 O 0.44930 0.37675 0.26257 1.00000
  O32 O 0.57637 0.45318 0.10979 1.00000
  O33 O 0.47102 0.18421 0.13289 1.00000
  O34 O 0.65288 0.88663 0.21191 1.00000
  O35 O 0.78589 0.97140 0.05451 1.00000
  O36 O 0.67625 0.70826 0.08438 1.00000
  O37 O 0.00000 0.50000 0.00000 1.00000
  O38 O 0.85865 0.42926 0.16053 1.00000
  O39 O 0.89044 0.24161 0.02774 1.00000
  O40 O 0.21411 0.02860 0.94549 1.00000
  O41 O 0.08026 0.94671 0.10497 1.00000
  O42 O 0.10956 0.75839 0.97226 1.00000
  O43 O 0.42363 0.54682 0.89021 1.00000
  O44 O 0.29054 0.47205 0.05261 1.00000
  O45 O 0.32375 0.29174 0.91562 1.00000
  O46 O 0.62788 0.08725 0.83930 1.00000
  O47 O 0.50000 0.00000 0.00000 1.00000
  O48 O 0.52898 0.81579 0.86711 1.00000
  O49 O 0.84369 0.60341 0.78915 1.00000
  O50 O 0.70946 0.52795 0.94739 1.00000
  O51 O 0.72942 0.34314 0.81432 1.00000
  O52 O 0.05316 0.13136 0.73736 1.00000
  O53 O 0.91974 0.05329 0.89503 1.00000
  O54 O 0.94809 0.86776 0.76352 1.00000
  O55 O 0.14135 0.57074 0.83947 1.00000
  O56 O 0.34712 0.11337 0.78809 1.00000
  O57 O 0.55070 0.62325 0.73743 1.00000

获取直接链接