KGaBAs2HO9

Alexandria ALEX

Alex-ID: agm006347282 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

KGaBAs2HO9

Alex-ID

agm006347282

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

381.51

Å³

晶胞参数 a

5.3845

晶胞参数 b

8.6309

晶胞参数 c

8.3375

α 角

86.54

β 角

86.90

γ 角

80.91

组成

元素组成（原子分数）

组成信息

化学式

KGaBAs2HO9

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

0.0141

eV/atom

形成能

-2.0369

eV/atom

校正后总能量

-197.0498

原始总能量

-184.4085

电子结构

间接带隙

3.2511

直接带隙

3.2511

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

KAs(HO2)2 K3Ga2(AsO4)3 GaAsO4 KAs2HO6 KB5O8

计算时间

2025-01-13 12:02:29

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: agm006347282).

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 agm006347282
data_agm006347282
_cell_length_a     5.38448
_cell_length_b     8.63089
_cell_length_c     8.33749
_cell_angle_alpha  86.54089
_cell_angle_beta   86.89677
_cell_angle_gamma  80.90700
_cell_volume       381.51025
_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 0.72225 0.61373 0.82625 1.00000
  K2 K 0.27775 0.38627 0.17375 1.00000
  Ga1 Ga 0.73923 0.68532 0.29722 1.00000
  Ga2 Ga 0.26077 0.31468 0.70278 1.00000
  B1 B 0.87213 0.04911 0.24063 1.00000
  B2 B 0.12787 0.95089 0.75937 1.00000
  As1 As 0.80404 0.19931 0.91927 1.00000
  As2 As 0.76978 0.31598 0.44561 1.00000
  As3 As 0.23022 0.68402 0.55439 1.00000
  As4 As 0.19596 0.80069 0.08073 1.00000
  H1 H 0.53991 0.97365 0.32159 1.00000
  H2 H 0.46009 0.02635 0.67841 1.00000
  O1 O 0.95172 0.69611 0.08774 1.00000
  O2 O 0.92706 0.35158 0.60660 1.00000
  O3 O 0.93263 0.14308 0.37046 1.00000
  O4 O 0.71540 0.92753 0.30131 1.00000
  O5 O 0.87603 0.02453 0.82037 1.00000
  O6 O 0.76539 0.45421 0.28766 1.00000
  O7 O 0.72108 0.15092 0.11849 1.00000
  O8 O 0.53693 0.70538 0.50198 1.00000
  O9 O 0.53351 0.30875 0.85760 1.00000
  O10 O 0.46649 0.69125 0.14240 1.00000
  O11 O 0.46307 0.29462 0.49802 1.00000
  O12 O 0.27892 0.84908 0.88151 1.00000
  O13 O 0.23461 0.54579 0.71234 1.00000
  O14 O 0.12397 0.97547 0.17963 1.00000
  O15 O 0.28460 0.07247 0.69869 1.00000
  O16 O 0.06737 0.85692 0.62954 1.00000
  O17 O 0.07294 0.64842 0.39340 1.00000
  O18 O 0.04828 0.30389 0.91226 1.00000

获取直接链接