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K2B6H2O11

Alexandria ALEX

Alex-ID: agm003280141 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
K2B6H2O11
Alex-ID
agm003280141
元素数
4
位点数
84
空间群
P2_1/c (#14)
晶系
monoclinic
体积
996.21
ų
晶胞参数 a
6.7199
Å
晶胞参数 b
9.1490
Å
晶胞参数 c
16.2159
Å
α 角
92.22
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
K2B6H2O11
K
8.00 · 9.5%
B
24.00 · 28.6%
H
8.00 · 9.5%
O
44.00 · 52.4%

能量与稳定性

凸包上方能量
0.0019
eV/atom
形成能
-2.6171
eV/atom
校正后总能量
-632.9875
eV
原始总能量
-602.0867
eV

电子结构

间接带隙
5.3684
eV
直接带隙
5.3684
eV
费米能级态密度
0.0000
总磁矩
0.0004
μB

其他信息

原型 ID

A2B2C6D11_1_spg14

分解产物

K5B19O31 KB5(H2O5)2 K4B10H4O19

计算时间

2022-05-08 03:49:23.039768

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: agm003280141).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm003280141
data_agm003280141
_cell_length_a     6.71991
_cell_length_b     9.14903
_cell_length_c     16.21586
_cell_angle_alpha  92.22182
_cell_angle_beta   89.99987
_cell_angle_gamma  90.00027
_cell_volume       996.21255
_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 0.66067 0.98637 0.86843 1.00000
  K2 K 0.91840 0.01273 0.34433 1.00000
  K3 K 0.08160 0.98727 0.65567 1.00000
  K4 K 0.83933 0.48636 0.36843 1.00000
  K5 K 0.33933 0.01363 0.13157 1.00000
  K6 K 0.41841 0.48727 0.15568 1.00000
  K7 K 0.16067 0.51364 0.63157 1.00000
  K8 K 0.58159 0.51273 0.84432 1.00000
  B1 B 0.60624 0.18270 0.66351 1.00000
  B2 B 0.81830 0.75798 0.51802 1.00000
  B3 B 0.29178 0.27287 0.33697 1.00000
  B4 B 0.96672 0.72058 0.94786 1.00000
  B5 B 0.32103 0.56267 0.35411 1.00000
  B6 B 0.18170 0.24202 0.48198 1.00000
  B7 B 0.03328 0.27942 0.05214 1.00000
  B8 B 0.39376 0.81730 0.33649 1.00000
  B9 B 0.17897 0.06267 0.85411 1.00000
  B10 B 0.82103 0.93733 0.14589 1.00000
  B11 B 0.67897 0.43733 0.64589 1.00000
  B12 B 0.10624 0.31730 0.83650 1.00000
  B13 B 0.79178 0.22714 0.16303 1.00000
  B14 B 0.82650 0.24791 0.54814 1.00000
  B15 B 0.32650 0.25210 0.95186 1.00000
  B16 B 0.20822 0.77286 0.83697 1.00000
  B17 B 0.46672 0.77941 0.55214 1.00000
  B18 B 0.31830 0.74201 0.98198 1.00000
  B19 B 0.68170 0.25799 0.01802 1.00000
  B20 B 0.89376 0.68270 0.16350 1.00000
  B21 B 0.17350 0.75209 0.45186 1.00000
  B22 B 0.53328 0.22059 0.44786 1.00000
  B23 B 0.70822 0.72713 0.66303 1.00000
  B24 B 0.67350 0.74790 0.04814 1.00000
  H1 H 0.13705 0.24228 0.22818 1.00000
  H2 H 0.63705 0.25772 0.27182 1.00000
  H3 H 0.52732 0.97944 0.68194 1.00000
  H4 H 0.97268 0.47944 0.18193 1.00000
  H5 H 0.86295 0.75772 0.77182 1.00000
  H6 H 0.36295 0.74228 0.72818 1.00000
  H7 H 0.02732 0.52056 0.81807 1.00000
  H8 H 0.47268 0.02056 0.31806 1.00000
  O1 O 0.70609 0.90216 0.07835 1.00000
  O2 O 0.29391 0.09784 0.92165 1.00000
  O3 O 0.04443 0.22525 0.54289 1.00000
  O4 O 0.50072 0.92061 0.29505 1.00000
  O5 O 0.51912 0.79758 0.63483 1.00000
  O6 O 0.79391 0.40216 0.57835 1.00000
  O7 O 0.38324 0.23786 0.50686 1.00000
  O8 O 0.76930 0.72346 0.96646 1.00000
  O9 O 0.00073 0.57939 0.20495 1.00000
  O10 O 0.93086 0.82886 0.18548 1.00000
  O11 O 0.73069 0.22346 0.46646 1.00000
  O12 O 0.63513 0.23693 0.09872 1.00000
  O13 O 0.73573 0.30766 0.23835 1.00000
  O14 O 0.20609 0.59784 0.42165 1.00000
  O15 O 0.74791 0.14262 0.60676 1.00000
  O16 O 0.11676 0.73785 0.00686 1.00000
  O17 O 0.34052 0.42609 0.31937 1.00000
  O18 O 0.84052 0.07391 0.18063 1.00000
  O19 O 0.54444 0.27475 0.95711 1.00000
  O20 O 0.23572 0.19234 0.26165 1.00000
  O21 O 0.26427 0.69234 0.76165 1.00000
  O22 O 0.98088 0.29758 0.13483 1.00000
  O23 O 0.95557 0.77475 0.45711 1.00000
  O24 O 0.25209 0.85738 0.39324 1.00000
  O25 O 0.75208 0.64262 0.10676 1.00000
  O26 O 0.65948 0.57391 0.68063 1.00000
  O27 O 0.43087 0.67114 0.31451 1.00000
  O28 O 0.76428 0.80766 0.73835 1.00000
  O29 O 0.49928 0.07939 0.70495 1.00000
  O30 O 0.99927 0.42061 0.79505 1.00000
  O31 O 0.15948 0.92609 0.81937 1.00000
  O32 O 0.48088 0.20242 0.36517 1.00000
  O33 O 0.86487 0.73693 0.59872 1.00000
  O34 O 0.26931 0.77654 0.53354 1.00000
  O35 O 0.06914 0.17114 0.81452 1.00000
  O36 O 0.56913 0.32886 0.68549 1.00000
  O37 O 0.23070 0.27654 0.03354 1.00000
  O38 O 0.45556 0.72525 0.04289 1.00000
  O39 O 0.61676 0.76214 0.49314 1.00000
  O40 O 0.88324 0.26215 0.99314 1.00000
  O41 O 0.36487 0.76307 0.90128 1.00000
  O42 O 0.24792 0.35738 0.89324 1.00000
  O43 O 0.13513 0.26307 0.40128 1.00000
  O44 O 0.01912 0.70242 0.86517 1.00000
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