K4AsH5Se3O16

Alexandria ALEX

Alex-ID: agm006309550 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

K4AsH5Se3O16

Alex-ID

agm006309550

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

453.30

Å³

晶胞参数 a

7.6768

晶胞参数 b

7.7778

晶胞参数 c

7.8621

α 角

80.26

β 角

85.07

γ 角

78.89

组成

元素组成（原子分数）

组成信息

化学式

K4AsH5Se3O16

4.00 · 13.8%

1.00 · 3.4%

5.00 · 17.2%

3.00 · 10.3%

16.00 · 55.2%

能量与稳定性

凸包上方能量

0.0168

eV/atom

形成能

-1.5814

eV/atom

校正后总能量

-160.9219

原始总能量

-149.6853

电子结构

间接带隙

3.0228

直接带隙

3.0312

费米能级态密度

0.0000

总磁矩

0.1436

μB

其他信息

原型 ID

AB3C4D5E16_5_spg1

分解产物

K4AsH5Se3O16

计算时间

2024-12-31 07:33:03

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: agm006309550).

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 agm006309550
data_agm006309550
_cell_length_a     7.67677
_cell_length_b     7.77775
_cell_length_c     7.86214
_cell_angle_alpha  80.25572
_cell_angle_beta   85.07445
_cell_angle_gamma  78.88792
_cell_volume       453.29778
_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 0.82154 0.21538 0.96149 1.00000
  K2 K 0.33514 0.17004 0.64825 1.00000
  K3 K 0.67640 0.84001 0.35428 1.00000
  K4 K 0.16925 0.79356 0.04065 1.00000
  As1 As 0.80789 0.28009 0.44909 1.00000
  H1 H 0.02371 0.55115 0.72200 1.00000
  H2 H 0.00883 0.05349 0.60844 1.00000
  H3 H 0.54202 0.46725 0.52688 1.00000
  H4 H 0.98952 0.45585 0.28064 1.00000
  H5 H 0.50914 0.52571 0.99969 1.00000
  Se1 Se 0.69943 0.73893 0.87843 1.00000
  Se2 Se 0.19611 0.72049 0.53499 1.00000
  Se3 Se 0.29678 0.26803 0.11271 1.00000
  O1 O 0.46810 0.34836 0.99485 1.00000
  O2 O 0.20884 0.15349 0.99008 1.00000
  O3 O 0.83397 0.56106 0.81947 1.00000
  O4 O 0.60865 0.87559 0.71262 1.00000
  O5 O 0.16529 0.87089 0.66850 1.00000
  O6 O 0.14939 0.52454 0.66485 1.00000
  O7 O 0.94666 0.17796 0.61988 1.00000
  O8 O 0.61374 0.34804 0.57388 1.00000
  O9 O 0.40596 0.65808 0.46859 1.00000
  O10 O 0.05934 0.78320 0.37796 1.00000
  O11 O 0.87512 0.47911 0.36254 1.00000
  O12 O 0.79477 0.14734 0.30884 1.00000
  O13 O 0.36417 0.13679 0.29366 1.00000
  O14 O 0.14776 0.44730 0.15476 1.00000
  O15 O 0.79227 0.84322 0.00369 1.00000
  O16 O 0.53003 0.65452 0.01420 1.00000

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