ScH18(ClO3)3

Alexandria ALEX

Alex-ID: agm006732005 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式

ScH18(ClO3)3

Alex-ID

agm006732005

元素数

位点数

空间群

Pmmn (#59)

晶系

orthorhombic

体积

649.05

Å³

晶胞参数 a

7.2312

晶胞参数 b

8.6729

晶胞参数 c

10.3492

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

ScH18(ClO3)3

2.00 · 3.2%

36.00 · 58.1%

6.00 · 9.7%

18.00 · 29.0%

能量与稳定性

凸包上方能量

0.0357

eV/atom

形成能

-1.5074

eV/atom

校正后总能量

-319.5254

原始总能量

-306.8842

电子结构

间接带隙

4.3603

直接带隙

4.3695

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9D18_1_spg59

分解产物

ScH12(ClO2)3 H2O

计算时间

2024-10-16 05:54:28.076899

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: agm006732005).

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 agm006732005
data_agm006732005
_cell_length_a     7.23115
_cell_length_b     8.67289
_cell_length_c     10.34916
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       649.04761
_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
  Sc1 Sc 0.50000 0.80635 0.00000 1.00000
  Sc2 Sc 0.00000 0.19365 0.50000 1.00000
  H1 H 0.78252 0.00098 0.90038 1.00000
  H2 H 0.28252 0.99902 0.59962 1.00000
  H3 H 0.21748 0.00098 0.09962 1.00000
  H4 H 0.71748 0.99902 0.40038 1.00000
  H5 H 0.71748 0.99902 0.59962 1.00000
  H6 H 0.21748 0.00098 0.90038 1.00000
  H7 H 0.28252 0.99902 0.40038 1.00000
  H8 H 0.78252 0.00098 0.09962 1.00000
  H9 H 0.79166 0.84387 0.82417 1.00000
  H10 H 0.29166 0.15613 0.67583 1.00000
  H11 H 0.20834 0.84387 0.17583 1.00000
  H12 H 0.70834 0.15613 0.32417 1.00000
  H13 H 0.70834 0.15613 0.67583 1.00000
  H14 H 0.20834 0.84387 0.82417 1.00000
  H15 H 0.29166 0.15613 0.32417 1.00000
  H16 H 0.79166 0.84387 0.17583 1.00000
  H17 H 0.50000 0.20212 0.07568 1.00000
  H18 H 0.00000 0.79788 0.42432 1.00000
  H19 H 0.50000 0.20212 0.92432 1.00000
  H20 H 0.00000 0.79788 0.57568 1.00000
  H21 H 0.20584 0.61548 0.07629 1.00000
  H22 H 0.70584 0.38452 0.42371 1.00000
  H23 H 0.79416 0.61548 0.92371 1.00000
  H24 H 0.29416 0.38452 0.57629 1.00000
  H25 H 0.29416 0.38452 0.42371 1.00000
  H26 H 0.79416 0.61548 0.07629 1.00000
  H27 H 0.70584 0.38452 0.57629 1.00000
  H28 H 0.20584 0.61548 0.92371 1.00000
  H29 H 0.50000 0.56947 0.77888 1.00000
  H30 H 0.00000 0.43053 0.72112 1.00000
  H31 H 0.50000 0.56947 0.22112 1.00000
  H32 H 0.00000 0.43053 0.27888 1.00000
  H33 H 0.50000 0.73389 0.71084 1.00000
  H34 H 0.00000 0.26611 0.78916 1.00000
  H35 H 0.50000 0.73389 0.28916 1.00000
  H36 H 0.00000 0.26611 0.21084 1.00000
  Cl1 Cl 0.00000 0.66983 0.77303 1.00000
  Cl2 Cl 0.50000 0.33017 0.72697 1.00000
  Cl3 Cl 0.00000 0.66983 0.22697 1.00000
  Cl4 Cl 0.50000 0.33017 0.27303 1.00000
  Cl5 Cl 0.50000 0.85532 0.50000 1.00000
  Cl6 Cl 0.00000 0.14468 0.00000 1.00000
  O1 O 0.70504 0.91577 0.86708 1.00000
  O2 O 0.20504 0.08423 0.63292 1.00000
  O3 O 0.29496 0.91577 0.13292 1.00000
  O4 O 0.79496 0.08423 0.36708 1.00000
  O5 O 0.79496 0.08423 0.63292 1.00000
  O6 O 0.29496 0.91577 0.86708 1.00000
  O7 O 0.20504 0.08423 0.36708 1.00000
  O8 O 0.70504 0.91577 0.13292 1.00000
  O9 O 0.50000 0.13396 0.00000 1.00000
  O10 O 0.00000 0.86604 0.50000 1.00000
  O11 O 0.28838 0.61681 0.00000 1.00000
  O12 O 0.78838 0.38319 0.50000 1.00000
  O13 O 0.71162 0.61681 0.00000 1.00000
  O14 O 0.21162 0.38319 0.50000 1.00000
  O15 O 0.50000 0.68177 0.79520 1.00000
  O16 O 0.00000 0.31823 0.70480 1.00000
  O17 O 0.50000 0.68177 0.20480 1.00000
  O18 O 0.00000 0.31823 0.29520 1.00000

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