ScH11(ClO3)2

Alexandria ALEX

Alex-ID: agm006700907 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

ScH11(ClO3)2

Alex-ID

agm006700907

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

448.22

Å³

晶胞参数 a

7.5225

晶胞参数 b

7.9150

晶胞参数 c

8.6225

α 角

77.28

β 角

65.27

γ 角

75.94

组成

元素组成（原子分数）

组成信息

化学式

ScH11(ClO3)2

2.00 · 5.0%

22.00 · 55.0%

4.00 · 10.0%

12.00 · 30.0%

能量与稳定性

凸包上方能量

0.0182

eV/atom

形成能

-1.6393

eV/atom

校正后总能量

-214.0236

原始总能量

-205.5961

电子结构

间接带隙

4.6839

直接带隙

4.6928

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6D11_9_spg2

分解产物

ScH12(ClO2)3 ScClO H2O

计算时间

2024-12-18 19:19:25

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: agm006700907).

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 agm006700907
data_agm006700907
_cell_length_a     7.52251
_cell_length_b     7.91495
_cell_length_c     8.62249
_cell_angle_alpha  77.28259
_cell_angle_beta   65.27039
_cell_angle_gamma  75.93756
_cell_volume       448.22076
_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 0.04845 0.65260 0.82219 1.00000
  Sc2 Sc 0.95155 0.34740 0.17781 1.00000
  H1 H 0.95314 0.69565 0.15581 1.00000
  H2 H 0.04686 0.30435 0.84419 1.00000
  H3 H 0.18882 0.80635 0.46617 1.00000
  H4 H 0.81118 0.19365 0.53383 1.00000
  H5 H 0.15883 0.95798 0.57222 1.00000
  H6 H 0.84117 0.04202 0.42778 1.00000
  H7 H 0.82265 0.49444 0.71784 1.00000
  H8 H 0.17735 0.50556 0.28216 1.00000
  H9 H 0.84453 0.67592 0.58960 1.00000
  H10 H 0.15547 0.32408 0.41040 1.00000
  H11 H 0.64969 0.81827 0.00572 1.00000
  H12 H 0.35031 0.18173 0.99428 1.00000
  H13 H 0.74379 0.97393 0.86513 1.00000
  H14 H 0.25621 0.02607 0.13487 1.00000
  H15 H 0.27517 0.79231 0.94643 1.00000
  H16 H 0.72483 0.20769 0.05357 1.00000
  H17 H 0.28794 0.91749 0.76866 1.00000
  H18 H 0.71206 0.08251 0.23134 1.00000
  H19 H 0.44132 0.46468 0.71319 1.00000
  H20 H 0.55868 0.53532 0.28681 1.00000
  H21 H 0.32531 0.39796 0.63245 1.00000
  H22 H 0.67469 0.60204 0.36755 1.00000
  Cl1 Cl 0.25632 0.16980 0.60237 1.00000
  Cl2 Cl 0.74368 0.83020 0.39763 1.00000
  Cl3 Cl 0.64642 0.25540 0.81473 1.00000
  Cl4 Cl 0.35358 0.74460 0.18527 1.00000
  O1 O 0.00546 0.60409 0.07971 1.00000
  O2 O 0.99454 0.39591 0.92029 1.00000
  O3 O 0.11524 0.84624 0.58046 1.00000
  O4 O 0.88476 0.15376 0.41954 1.00000
  O5 O 0.89300 0.59531 0.67506 1.00000
  O6 O 0.10700 0.40469 0.32494 1.00000
  O7 O 0.77630 0.85323 0.91992 1.00000
  O8 O 0.22370 0.14677 0.08008 1.00000
  O9 O 0.25383 0.80449 0.83901 1.00000
  O10 O 0.74617 0.19551 0.16099 1.00000
  O11 O 0.33591 0.50596 0.66727 1.00000
  O12 O 0.66409 0.49404 0.33273 1.00000

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