KScBAs2HO9

Alexandria ALEX

Alex-ID: agm006345461 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

KScBAs2HO9

Alex-ID

agm006345461

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

404.09

Å³

晶胞参数 a

5.5388

晶胞参数 b

8.4627

晶胞参数 c

8.7356

α 角

89.46

β 角

92.82

γ 角

98.87

组成

元素组成（原子分数）

组成信息

化学式

KScBAs2HO9

2.00 · 6.7%

4.00 · 13.3%

2.00 · 6.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.3669

eV/atom

校正后总能量

-213.5543

原始总能量

-200.9131

电子结构

间接带隙

3.9518

直接带隙

3.9661

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCDE2F9_0_spg2

分解产物

KScBAs2HO9

计算时间

2025-01-02 13:27:08

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: agm006345461).

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 agm006345461
data_agm006345461
_cell_length_a     5.53883
_cell_length_b     8.46274
_cell_length_c     8.73564
_cell_angle_alpha  89.46430
_cell_angle_beta   92.81618
_cell_angle_gamma  98.86785
_cell_volume       404.08801
_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 0.71475 0.87484 0.67410 1.00000
  K2 K 0.28525 0.12516 0.32590 1.00000
  Sc1 Sc 0.28184 0.20526 0.80026 1.00000
  Sc2 Sc 0.71816 0.79474 0.19974 1.00000
  B1 B 0.10100 0.57059 0.73159 1.00000
  B2 B 0.89900 0.42941 0.26841 1.00000
  As1 As 0.22502 0.81392 0.95626 1.00000
  As2 As 0.77498 0.18608 0.04374 1.00000
  As3 As 0.19011 0.69643 0.42763 1.00000
  As4 As 0.80989 0.30357 0.57237 1.00000
  H1 H 0.35276 0.51562 0.89173 1.00000
  H2 H 0.64724 0.48438 0.10827 1.00000
  O1 O 0.46357 0.71592 0.01538 1.00000
  O2 O 0.54691 0.19955 0.63483 1.00000
  O3 O 0.24440 0.45765 0.81106 1.00000
  O4 O 0.75560 0.54235 0.18894 1.00000
  O5 O 0.45309 0.80045 0.36517 1.00000
  O6 O 0.53643 0.28408 0.98462 1.00000
  O7 O 0.94974 0.79981 0.40708 1.00000
  O8 O 0.05026 0.20019 0.59292 1.00000
  O9 O 0.98026 0.31811 0.15912 1.00000
  O10 O 0.01974 0.68189 0.84088 1.00000
  O11 O 0.94188 0.13729 0.89882 1.00000
  O12 O 0.05812 0.86271 0.10118 1.00000
  O13 O 0.87118 0.49159 0.65672 1.00000
  O14 O 0.12882 0.50841 0.34328 1.00000
  O15 O 0.66567 0.02906 0.15906 1.00000
  O16 O 0.33433 0.97094 0.84094 1.00000
  O17 O 0.73423 0.33541 0.38026 1.00000
  O18 O 0.26577 0.66459 0.61974 1.00000

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