K2Th(NO3)6

Alexandria ALEX

Alex-ID: agm005290282 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

K2Th(NO3)6

Alex-ID

agm005290282

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

1,173.79

Å³

晶胞参数 a

14.1684

晶胞参数 b

14.1684

晶胞参数 c

6.7518

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

K2Th(NO3)6

6.00 · 7.4%

3.00 · 3.7%

18.00 · 22.2%

54.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.5223

eV/atom

校正后总能量

-563.0722

原始总能量

-525.1485

电子结构

间接带隙

3.6950

直接带隙

3.6950

费米能级态密度

0.0000

总磁矩

0.0004

μB

其他信息

原型 ID

AB2C6D18_5_spg147

分解产物

K2Th(NO3)6

计算时间

2023-05-01 15:09:02.440171

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: agm005290282).

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 agm005290282
data_agm005290282
_cell_length_a     14.16837
_cell_length_b     14.16837
_cell_length_c     6.75184
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1173.79498
_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 0.32056 0.31371 0.21018 1.00000
  K2 K 0.67944 0.68629 0.78982 1.00000
  K3 K 0.68629 0.00685 0.21018 1.00000
  K4 K 0.31371 0.99315 0.78982 1.00000
  K5 K 0.99315 0.67944 0.21018 1.00000
  K6 K 0.00685 0.32056 0.78982 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.33333 0.66667 0.48581 1.00000
  Th3 Th 0.66667 0.33333 0.51419 1.00000
  N1 N 0.17548 0.00564 0.27030 1.00000
  N2 N 0.82452 0.99436 0.72970 1.00000
  N3 N 0.99436 0.16984 0.27030 1.00000
  N4 N 0.00564 0.83016 0.72970 1.00000
  N5 N 0.83016 0.82452 0.27030 1.00000
  N6 N 0.16984 0.17548 0.72970 1.00000
  N7 N 0.20659 0.47167 0.21764 1.00000
  N8 N 0.79341 0.52833 0.78236 1.00000
  N9 N 0.52833 0.73491 0.21764 1.00000
  N10 N 0.47167 0.26509 0.78236 1.00000
  N11 N 0.26509 0.79341 0.21764 1.00000
  N12 N 0.73491 0.20659 0.78236 1.00000
  N13 N 0.52997 0.13619 0.25310 1.00000
  N14 N 0.47003 0.86381 0.74690 1.00000
  N15 N 0.86381 0.39378 0.25310 1.00000
  N16 N 0.13619 0.60622 0.74690 1.00000
  N17 N 0.60622 0.47003 0.25310 1.00000
  N18 N 0.39378 0.52997 0.74690 1.00000
  O1 O 0.59049 0.13221 0.39287 1.00000
  O2 O 0.40951 0.86779 0.60713 1.00000
  O3 O 0.86779 0.45828 0.39287 1.00000
  O4 O 0.13221 0.54172 0.60713 1.00000
  O5 O 0.54172 0.40951 0.39287 1.00000
  O6 O 0.45828 0.59049 0.60713 1.00000
  O7 O 0.19910 0.07054 0.11931 1.00000
  O8 O 0.80090 0.92946 0.88069 1.00000
  O9 O 0.92946 0.12856 0.11931 1.00000
  O10 O 0.07054 0.87144 0.88069 1.00000
  O11 O 0.87144 0.80090 0.11931 1.00000
  O12 O 0.12856 0.19910 0.88069 1.00000
  O13 O 0.06470 0.13840 0.28939 1.00000
  O14 O 0.93530 0.86160 0.71061 1.00000
  O15 O 0.86160 0.92630 0.28939 1.00000
  O16 O 0.13840 0.07370 0.71061 1.00000
  O17 O 0.07370 0.93530 0.28939 1.00000
  O18 O 0.92630 0.06470 0.71061 1.00000
  O19 O 0.53449 0.22837 0.23170 1.00000
  O20 O 0.46551 0.77163 0.76830 1.00000
  O21 O 0.77163 0.30612 0.23170 1.00000
  O22 O 0.22837 0.69388 0.76830 1.00000
  O23 O 0.69388 0.46551 0.23170 1.00000
  O24 O 0.30612 0.53449 0.76830 1.00000
  O25 O 0.20583 0.56057 0.19331 1.00000
  O26 O 0.79417 0.43943 0.80669 1.00000
  O27 O 0.43943 0.64526 0.19331 1.00000
  O28 O 0.56057 0.35474 0.80669 1.00000
  O29 O 0.35474 0.79417 0.19331 1.00000
  O30 O 0.64526 0.20583 0.80669 1.00000
  O31 O 0.26168 0.46864 0.36830 1.00000
  O32 O 0.73832 0.53136 0.63170 1.00000
  O33 O 0.53136 0.79304 0.36830 1.00000
  O34 O 0.46864 0.20696 0.63170 1.00000
  O35 O 0.20696 0.73832 0.36830 1.00000
  O36 O 0.79304 0.26168 0.63170 1.00000
  O37 O 0.15936 0.39275 0.10579 1.00000
  O38 O 0.84064 0.60725 0.89421 1.00000
  O39 O 0.60725 0.76661 0.10579 1.00000
  O40 O 0.39275 0.23339 0.89421 1.00000
  O41 O 0.23339 0.84064 0.10579 1.00000
  O42 O 0.76661 0.15936 0.89421 1.00000
  O43 O 0.24560 0.01163 0.38398 1.00000
  O44 O 0.75440 0.98837 0.61602 1.00000
  O45 O 0.98837 0.23397 0.38398 1.00000
  O46 O 0.01163 0.76603 0.61602 1.00000
  O47 O 0.76603 0.75440 0.38398 1.00000
  O48 O 0.23397 0.24560 0.61602 1.00000
  O49 O 0.47264 0.05686 0.14866 1.00000
  O50 O 0.52736 0.94314 0.85134 1.00000
  O51 O 0.94314 0.41579 0.14866 1.00000
  O52 O 0.05686 0.58421 0.85134 1.00000
  O53 O 0.58421 0.52736 0.14866 1.00000
  O54 O 0.41579 0.47264 0.85134 1.00000

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