K5Th2H2S6O25

Alexandria ALEX

Alex-ID: agm006278570 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

K5Th2H2S6O25

Alex-ID

agm006278570

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

1,195.72

Å³

晶胞参数 a

9.6787

晶胞参数 b

9.6787

晶胞参数 c

19.9083

α 角

70.27

β 角

109.73

γ 角

136.51

组成

元素组成（原子分数）

组成信息

化学式

K5Th2H2S6O25

10.00 · 12.5%

4.00 · 5.0%

12.00 · 15.0%

50.00 · 62.5%

能量与稳定性

凸包上方能量

0.0451

eV/atom

形成能

-2.4562

eV/atom

校正后总能量

-547.6093

原始总能量

-504.5333

电子结构

间接带隙

0.1527

直接带隙

0.1667

费米能级态密度

10.0657

总磁矩

2.1583

μB

其他信息

原型 ID

A2B2C5D6E25_0_spg9

分解产物

ThH2SO6 S8O Th(SO4)2 H2O K2SO4

计算时间

2025-02-19 17:12:08

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: agm006278570).

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 agm006278570
data_agm006278570
_cell_length_a     9.67870
_cell_length_b     9.67870
_cell_length_c     19.90826
_cell_angle_alpha  70.27331
_cell_angle_beta   109.72669
_cell_angle_gamma  136.51191
_cell_volume       1195.72376
_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
  K1 K 0.90669 0.20252 0.76667 1.00000
  K2 K 0.79748 0.09331 0.26667 1.00000
  K3 K 0.43964 0.30247 0.80341 1.00000
  K4 K 0.69753 0.56036 0.30341 1.00000
  K5 K 0.39007 0.82160 0.91002 1.00000
  K6 K 0.17840 0.60993 0.41002 1.00000
  K7 K 0.51303 0.67394 0.59453 1.00000
  K8 K 0.32606 0.48697 0.09453 1.00000
  K9 K 0.00071 0.73268 0.72667 1.00000
  K10 K 0.26732 0.99929 0.22667 1.00000
  Th1 Th 0.08077 0.07162 0.50105 1.00000
  Th2 Th 0.92838 0.91923 0.00105 1.00000
  Th3 Th 0.62071 0.21403 0.53165 1.00000
  Th4 Th 0.78597 0.37929 0.03165 1.00000
  H1 H 0.45299 0.69346 0.81000 1.00000
  H2 H 0.30654 0.54701 0.31000 1.00000
  H3 H 0.38677 0.78463 0.74358 1.00000
  H4 H 0.21537 0.61323 0.24358 1.00000
  S1 S 0.96266 0.81962 0.87078 1.00000
  S2 S 0.18038 0.03734 0.37078 1.00000
  S3 S 0.87868 0.30943 0.91097 1.00000
  S4 S 0.69057 0.12132 0.41097 1.00000
  S5 S 0.41080 0.42951 0.93828 1.00000
  S6 S 0.57049 0.58920 0.43828 1.00000
  S7 S 0.52096 0.25503 0.66032 1.00000
  S8 S 0.74497 0.47904 0.16032 1.00000
  S9 S 0.00388 0.15929 0.62118 1.00000
  S10 S 0.84071 0.99612 0.12118 1.00000
  S11 S 0.13361 0.69852 0.59539 1.00000
  S12 S 0.30148 0.86639 0.09539 1.00000
  O1 O 0.79138 0.68932 0.81780 1.00000
  O2 O 0.31068 0.20862 0.31780 1.00000
  O3 O 0.98122 0.98581 0.87478 1.00000
  O4 O 0.01419 0.01878 0.37478 1.00000
  O5 O 0.92622 0.70593 0.94839 1.00000
  O6 O 0.29407 0.07378 0.44839 1.00000
  O7 O 0.15363 0.90401 0.85677 1.00000
  O8 O 0.09599 0.84637 0.35677 1.00000
  O9 O 0.02710 0.43193 0.97206 1.00000
  O10 O 0.56807 0.97290 0.47206 1.00000
  O11 O 0.68342 0.24014 0.91705 1.00000
  O12 O 0.75986 0.31658 0.41705 1.00000
  O13 O 0.84107 0.12458 0.92107 1.00000
  O14 O 0.87542 0.15893 0.42107 1.00000
  O15 O 0.94841 0.43244 0.84143 1.00000
  O16 O 0.56756 0.05159 0.34143 1.00000
  O17 O 0.55965 0.64001 0.95755 1.00000
  O18 O 0.35999 0.44035 0.45755 1.00000
  O19 O 0.51099 0.35339 0.95570 1.00000
  O20 O 0.64661 0.48901 0.45570 1.00000
  O21 O 0.24561 0.29308 0.98399 1.00000
  O22 O 0.70692 0.75439 0.48399 1.00000
  O23 O 0.33280 0.43454 0.86106 1.00000
  O24 O 0.56546 0.66720 0.36106 1.00000
  O25 O 0.40844 0.21641 0.58260 1.00000
  O26 O 0.78359 0.59156 0.08260 1.00000
  O27 O 0.68623 0.27061 0.65797 1.00000
  O28 O 0.72939 0.31377 0.15797 1.00000
  O29 O 0.38839 0.08627 0.71319 1.00000
  O30 O 0.91373 0.61161 0.21319 1.00000
  O31 O 0.60548 0.44789 0.67247 1.00000
  O32 O 0.55211 0.39452 0.17247 1.00000
  O33 O 0.12374 0.30643 0.55938 1.00000
  O34 O 0.69357 0.87626 0.05938 1.00000
  O35 O 0.93671 0.96494 0.61537 1.00000
  O36 O 0.03506 0.06329 0.11537 1.00000
  O37 O 0.12699 0.23084 0.69039 1.00000
  O38 O 0.76916 0.87301 0.19039 1.00000
  O39 O 0.81673 0.11819 0.61133 1.00000
  O40 O 0.88181 0.18327 0.11133 1.00000
  O41 O 0.34404 0.84850 0.57590 1.00000
  O42 O 0.15150 0.65596 0.07590 1.00000
  O43 O 0.05687 0.79918 0.57656 1.00000
  O44 O 0.20082 0.94313 0.07656 1.00000
  O45 O 0.99629 0.53044 0.55116 1.00000
  O46 O 0.46956 0.00371 0.05116 1.00000
  O47 O 0.14081 0.62522 0.67303 1.00000
  O48 O 0.37478 0.85919 0.17303 1.00000
  O49 O 0.48759 0.82123 0.78717 1.00000
  O50 O 0.17877 0.51241 0.28717 1.00000

获取直接链接