KAs2H5O8

Alexandria ALEX

Alex-ID: agm006699298 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

KAs2H5O8

Alex-ID

agm006699298

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

413.07

Å³

晶胞参数 a

7.1680

晶胞参数 b

7.9918

晶胞参数 c

8.5981

α 角

101.51

β 角

118.66

γ 角

95.41

组成

元素组成（原子分数）

组成信息

化学式

KAs2H5O8

2.00 · 6.3%

4.00 · 12.5%

10.00 · 31.3%

16.00 · 50.0%

能量与稳定性

凸包上方能量

0.0235

eV/atom

形成能

-1.6024

eV/atom

校正后总能量

-183.8074

原始总能量

-172.5707

电子结构

间接带隙

3.5665

直接带隙

3.6132

费米能级态密度

0.0000

总磁矩

0.2749

μB

其他信息

原型 ID

AB2C5D8_0_spg2

分解产物

KAs2HO6 H2O

计算时间

2025-03-13 05:25:48

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: agm006699298).

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 agm006699298
data_agm006699298
_cell_length_a     7.16795
_cell_length_b     7.99182
_cell_length_c     8.59806
_cell_angle_alpha  101.50550
_cell_angle_beta   118.65537
_cell_angle_gamma  95.40751
_cell_volume       413.07238
_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 0.26047 0.31378 0.33906 1.00000
  K2 K 0.73953 0.68622 0.66094 1.00000
  As1 As 0.88459 0.85373 0.22230 1.00000
  As2 As 0.11541 0.14627 0.77770 1.00000
  As3 As 0.40610 0.75113 0.17077 1.00000
  As4 As 0.59390 0.24887 0.82923 1.00000
  H1 H 0.77735 0.56780 0.03280 1.00000
  H2 H 0.22265 0.43220 0.96720 1.00000
  H3 H 0.22440 0.77823 0.36628 1.00000
  H4 H 0.77560 0.22177 0.63372 1.00000
  H5 H 0.25726 0.95296 0.01503 1.00000
  H6 H 0.74274 0.04704 0.98497 1.00000
  H7 H 0.30204 0.61170 0.75488 1.00000
  H8 H 0.69796 0.38830 0.24512 1.00000
  H9 H 0.22424 0.69964 0.59349 1.00000
  H10 H 0.77576 0.30036 0.40651 1.00000
  O1 O 0.82556 0.69448 0.02502 1.00000
  O2 O 0.17444 0.30552 0.97498 1.00000
  O3 O 0.87977 0.05060 0.18402 1.00000
  O4 O 0.12023 0.94940 0.81598 1.00000
  O5 O 0.12355 0.84252 0.41023 1.00000
  O6 O 0.87645 0.15748 0.58977 1.00000
  O7 O 0.69920 0.78559 0.29155 1.00000
  O8 O 0.30080 0.21441 0.70845 1.00000
  O9 O 0.29173 0.60621 0.96007 1.00000
  O10 O 0.70827 0.39379 0.03993 1.00000
  O11 O 0.35970 0.68705 0.32725 1.00000
  O12 O 0.64030 0.31295 0.67275 1.00000
  O13 O 0.34570 0.95521 0.15420 1.00000
  O14 O 0.65430 0.04479 0.84580 1.00000
  O15 O 0.29666 0.60613 0.63645 1.00000
  O16 O 0.70334 0.39387 0.36355 1.00000

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