K2CuB12(H2O3)10

Alexandria ALEX

Alex-ID: agm006285285 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K2CuB12(H2O3)10

Alex-ID

agm006285285

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

622.75

Å³

晶胞参数 a

7.6641

晶胞参数 b

7.8355

晶胞参数 c

10.9204

α 角

107.43

β 角

94.57

γ 角

91.62

组成

元素组成（原子分数）

组成信息

化学式

K2CuB12(H2O3)10

2.00 · 3.1%

1.00 · 1.5%

12.00 · 18.5%

20.00 · 30.8%

30.00 · 46.2%

能量与稳定性

凸包上方能量

0.0221

eV/atom

形成能

-2.0973

eV/atom

校正后总能量

-436.3603

原始总能量

-415.2916

电子结构

间接带隙

0.5576

直接带隙

0.5622

费米能级态密度

0.1030

总磁矩

1.0011

μB

其他信息

原型 ID

AB2C12D20E30_0_spg2

分解产物

B(HO)3 KB5(H2O5)2 CuO H2O

计算时间

2025-02-02 04:16:42

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: agm006285285).

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 agm006285285
data_agm006285285
_cell_length_a     7.66413
_cell_length_b     7.83555
_cell_length_c     10.92039
_cell_angle_alpha  107.43263
_cell_angle_beta   94.57308
_cell_angle_gamma  91.62227
_cell_volume       622.74572
_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 0.22991 0.36573 0.40143 1.00000
  K2 K 0.77009 0.63427 0.59857 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  B1 B 0.04543 0.24096 0.95711 1.00000
  B2 B 0.17759 0.98766 0.80175 1.00000
  B3 B 0.15209 0.84830 0.56478 1.00000
  B4 B 0.33703 0.30069 0.88702 1.00000
  B5 B 0.37143 0.11144 0.64905 1.00000
  B6 B 0.38612 0.43755 0.71073 1.00000
  B7 B 0.61388 0.56245 0.28928 1.00000
  B8 B 0.62857 0.88856 0.35095 1.00000
  B9 B 0.66297 0.69931 0.11298 1.00000
  B10 B 0.84791 0.15170 0.43522 1.00000
  B11 B 0.82241 0.01234 0.19825 1.00000
  B12 B 0.95457 0.75904 0.04289 1.00000
  H1 H 0.11619 0.57241 0.95036 1.00000
  H2 H 0.10870 0.69701 0.37782 1.00000
  H3 H 0.22664 0.81827 0.91094 1.00000
  H4 H 0.21810 0.53898 0.15052 1.00000
  H5 H 0.17953 0.03986 0.14479 1.00000
  H6 H 0.30883 0.71735 0.24839 1.00000
  H7 H 0.38891 0.70103 0.74269 1.00000
  H8 H 0.35424 0.02983 0.22736 1.00000
  H9 H 0.38237 0.94195 0.40615 1.00000
  H10 H 0.47900 0.64814 0.95652 1.00000
  H11 H 0.52100 0.35186 0.04348 1.00000
  H12 H 0.61763 0.05805 0.59385 1.00000
  H13 H 0.64576 0.97017 0.77264 1.00000
  H14 H 0.61109 0.29897 0.25731 1.00000
  H15 H 0.69117 0.28265 0.75161 1.00000
  H16 H 0.82047 0.96014 0.85521 1.00000
  H17 H 0.78190 0.46102 0.84948 1.00000
  H18 H 0.77336 0.18173 0.08906 1.00000
  H19 H 0.89130 0.30299 0.62218 1.00000
  H20 H 0.88381 0.42759 0.04964 1.00000
  O1 O 0.04339 0.06515 0.88628 1.00000
  O2 O 0.09448 0.70193 0.97084 1.00000
  O3 O 0.09653 0.86436 0.68396 1.00000
  O4 O 0.07132 0.70966 0.46453 1.00000
  O5 O 0.18069 0.36185 0.95841 1.00000
  O6 O 0.28529 0.13491 0.77527 1.00000
  O7 O 0.30159 0.88841 0.86884 1.00000
  O8 O 0.22328 0.61588 0.23993 1.00000
  O9 O 0.27845 0.96443 0.54641 1.00000
  O10 O 0.35839 0.27761 0.61557 1.00000
  O11 O 0.29871 0.09719 0.17120 1.00000
  O12 O 0.40378 0.58964 0.67287 1.00000
  O13 O 0.47552 0.24890 0.96820 1.00000
  O14 O 0.60495 0.55223 0.15976 1.00000
  O15 O 0.44328 0.92332 0.32640 1.00000
  O16 O 0.55672 0.07668 0.67360 1.00000
  O17 O 0.39505 0.44777 0.84024 1.00000
  O18 O 0.52448 0.75110 0.03180 1.00000
  O19 O 0.59622 0.41036 0.32713 1.00000
  O20 O 0.70129 0.90281 0.82880 1.00000
  O21 O 0.64161 0.72239 0.38443 1.00000
  O22 O 0.72155 0.03557 0.45359 1.00000
  O23 O 0.77672 0.38412 0.76007 1.00000
  O24 O 0.69841 0.11159 0.13116 1.00000
  O25 O 0.71471 0.86509 0.22473 1.00000
  O26 O 0.81931 0.63815 0.04159 1.00000
  O27 O 0.92868 0.29034 0.53547 1.00000
  O28 O 0.90347 0.13564 0.31604 1.00000
  O29 O 0.90552 0.29807 0.02916 1.00000
  O30 O 0.95661 0.93485 0.11372 1.00000

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