Th2(WO3)19

Alexandria ALEX

Alex-ID: agm007874781 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Th2(WO3)19

Alex-ID

agm007874781

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,132.72

Å³

晶胞参数 a

8.7229

晶胞参数 b

8.7341

晶胞参数 c

16.5496

α 角

84.43

β 角

77.97

γ 角

66.73

组成

元素组成（原子分数）

组成信息

化学式

Th2(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

0.0072

eV/atom

形成能

-2.3121

eV/atom

校正后总能量

-723.9173

原始总能量

-601.2178

电子结构

间接带隙

1.0764

直接带隙

1.0764

费米能级态密度

-0.0382

总磁矩

8.0000

μB

其他信息

原型 ID

A2B19C57_0_spg2

分解产物

WO2 WO3 ThO2

计算时间

2024-12-24 21:13:05

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: agm007874781).

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 agm007874781
data_agm007874781
_cell_length_a     8.72289
_cell_length_b     8.73405
_cell_length_c     16.54963
_cell_angle_alpha  84.43292
_cell_angle_beta   77.96987
_cell_angle_gamma  66.73205
_cell_volume       1132.71595
_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
  Th1 Th 0.54824 0.63797 0.23607 1.00000
  Th2 Th 0.45128 0.36302 0.76369 1.00000
  W1 W 0.26334 0.15148 0.68173 1.00000
  W2 W 0.47917 0.68422 0.63025 1.00000
  W3 W 0.69008 0.20586 0.57387 1.00000
  W4 W 0.89443 0.73529 0.52550 1.00000
  W5 W 0.10464 0.26550 0.47475 1.00000
  W6 W 0.30852 0.79521 0.42574 1.00000
  W7 W 0.52009 0.31650 0.36948 1.00000
  W8 W 0.73647 0.84941 0.31824 1.00000
  W9 W 0.94730 0.36866 0.26622 1.00000
  W10 W 0.14995 0.90241 0.20948 1.00000
  W11 W 0.36170 0.41835 0.15698 1.00000
  W12 W 0.58291 0.95174 0.10194 1.00000
  W13 W 0.79425 0.46669 0.05030 1.00000
  W14 W 0.00093 0.99897 0.99990 1.00000
  W15 W 0.20755 0.53138 0.94889 1.00000
  W16 W 0.41721 0.04892 0.89702 1.00000
  W17 W 0.63825 0.58287 0.84278 1.00000
  W18 W 0.84961 0.09851 0.79063 1.00000
  W19 W 0.05220 0.63210 0.73342 1.00000
  O1 O 0.28088 0.64363 0.68940 1.00000
  O2 O 0.18703 0.38839 0.71114 1.00000
  O3 O 0.48062 0.17987 0.63651 1.00000
  O4 O 0.36201 0.92468 0.66040 1.00000
  O5 O 0.68237 0.70442 0.58083 1.00000
  O6 O 0.57434 0.43053 0.61671 1.00000
  O7 O 0.89191 0.23360 0.53150 1.00000
  O8 O 0.74903 0.16152 0.69147 1.00000
  O9 O 0.79248 0.96663 0.55378 1.00000
  O10 O 0.97896 0.68152 0.63348 1.00000
  O11 O 0.10802 0.76643 0.46900 1.00000
  O12 O 0.99988 0.50034 0.50005 1.00000
  O13 O 0.31733 0.29607 0.41922 1.00000
  O14 O 0.18579 0.21283 0.58176 1.00000
  O15 O 0.20680 0.03441 0.44491 1.00000
  O16 O 0.51862 0.82080 0.36092 1.00000
  O17 O 0.39106 0.74225 0.52348 1.00000
  O18 O 0.42486 0.57025 0.38253 1.00000
  O19 O 0.71829 0.35824 0.31009 1.00000
  O20 O 0.61001 0.25960 0.47552 1.00000
  O21 O 0.63746 0.07578 0.33980 1.00000
  O22 O 0.81313 0.78632 0.41785 1.00000
  O23 O 0.94919 0.86212 0.25901 1.00000
  O24 O 0.81196 0.61453 0.28630 1.00000
  O25 O 0.15851 0.40175 0.20626 1.00000
  O26 O 0.01875 0.32210 0.36646 1.00000
  O27 O 0.05315 0.12763 0.23311 1.00000
  O28 O 0.37708 0.90757 0.16136 1.00000
  O29 O 0.24706 0.83821 0.30944 1.00000
  O30 O 0.27875 0.65984 0.18303 1.00000
  O31 O 0.44473 0.38954 0.25874 1.00000
  O32 O 0.57806 0.45742 0.11204 1.00000
  O33 O 0.47381 0.18563 0.13263 1.00000
  O34 O 0.64749 0.88399 0.21206 1.00000
  O35 O 0.78881 0.96761 0.05704 1.00000
  O36 O 0.67695 0.70494 0.08823 1.00000
  O37 O 0.99968 0.50067 0.00034 1.00000
  O38 O 0.85356 0.43276 0.16141 1.00000
  O39 O 0.89208 0.24039 0.03090 1.00000
  O40 O 0.21311 0.03017 0.94444 1.00000
  O41 O 0.08613 0.94298 0.10210 1.00000
  O42 O 0.10980 0.75803 0.97075 1.00000
  O43 O 0.42215 0.54304 0.88819 1.00000
  O44 O 0.29521 0.47437 0.05016 1.00000
  O45 O 0.32112 0.29928 0.91308 1.00000
  O46 O 0.62362 0.08933 0.84134 1.00000
  O47 O 0.50354 0.99507 0.00314 1.00000
  O48 O 0.53138 0.80724 0.86841 1.00000
  O49 O 0.84374 0.59408 0.79318 1.00000
  O50 O 0.70742 0.52160 0.95060 1.00000
  O51 O 0.71996 0.33768 0.81774 1.00000
  O52 O 0.04983 0.13860 0.74100 1.00000
  O53 O 0.91544 0.05610 0.89854 1.00000
  O54 O 0.94561 0.87323 0.76700 1.00000
  O55 O 0.14545 0.56982 0.83841 1.00000
  O56 O 0.35159 0.12322 0.78558 1.00000
  O57 O 0.55624 0.60633 0.74072 1.00000

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