K3Zn(BO2)5

Alexandria ALEX

Alex-ID: agm005277608 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K3Zn(BO2)5

Alex-ID

agm005277608

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,061.07

Å³

晶胞参数 a

19.4814

晶胞参数 b

7.7874

晶胞参数 c

8.1870

α 角

58.68

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

K3Zn(BO2)5

12.00 · 15.8%

4.00 · 5.3%

20.00 · 26.3%

40.00 · 52.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.6534

eV/atom

校正后总能量

-551.8729

原始总能量

-523.7813

电子结构

间接带隙

4.2855

直接带隙

4.3020

费米能级态密度

0.0000

总磁矩

-0.0016

μB

其他信息

原型 ID

AB3C5D10_4_spg14

分解产物

K3Zn(BO2)5

计算时间

2023-01-19 14:04:04.088727

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: agm005277608).

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 agm005277608
data_agm005277608
_cell_length_a     19.48138
_cell_length_b     7.78744
_cell_length_c     8.18701
_cell_angle_alpha  58.68079
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1061.06554
_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 0.57805 0.33149 0.01874 1.00000
  K2 K 0.92195 0.33149 0.51874 1.00000
  K3 K 0.42195 0.66851 0.98126 1.00000
  K4 K 0.07805 0.66851 0.48126 1.00000
  K5 K 0.56324 0.31434 0.47580 1.00000
  K6 K 0.93676 0.31434 0.97580 1.00000
  K7 K 0.43676 0.68566 0.52420 1.00000
  K8 K 0.06324 0.68566 0.02420 1.00000
  K9 K 0.75266 0.75878 0.77740 1.00000
  K10 K 0.74734 0.75878 0.27740 1.00000
  K11 K 0.24734 0.24122 0.22260 1.00000
  K12 K 0.25266 0.24122 0.72260 1.00000
  Zn1 Zn 0.60857 0.81922 0.49851 1.00000
  Zn2 Zn 0.89143 0.81922 0.99851 1.00000
  Zn3 Zn 0.39143 0.18078 0.50149 1.00000
  Zn4 Zn 0.10857 0.18078 0.00149 1.00000
  B1 B 0.58020 0.82000 0.14747 1.00000
  B2 B 0.91980 0.82000 0.64747 1.00000
  B3 B 0.41980 0.18000 0.85253 1.00000
  B4 B 0.08020 0.18000 0.35253 1.00000
  B5 B 0.66190 0.05140 0.87826 1.00000
  B6 B 0.83810 0.05140 0.37826 1.00000
  B7 B 0.33810 0.94860 0.12174 1.00000
  B8 B 0.16190 0.94860 0.62174 1.00000
  B9 B 0.71134 0.15242 0.33100 1.00000
  B10 B 0.78866 0.15242 0.83100 1.00000
  B11 B 0.28866 0.84758 0.66900 1.00000
  B12 B 0.21134 0.84758 0.16900 1.00000
  B13 B 0.57939 0.81975 0.84340 1.00000
  B14 B 0.92061 0.81975 0.34340 1.00000
  B15 B 0.42061 0.18025 0.15660 1.00000
  B16 B 0.07939 0.18025 0.65660 1.00000
  B17 B 0.69855 0.41606 0.69724 1.00000
  B18 B 0.80145 0.41606 0.19724 1.00000
  B19 B 0.30145 0.58394 0.30276 1.00000
  B20 B 0.19855 0.58394 0.80276 1.00000
  O1 O 0.64427 0.10182 0.35774 1.00000
  O2 O 0.85573 0.10182 0.85774 1.00000
  O3 O 0.35573 0.89818 0.64226 1.00000
  O4 O 0.14427 0.89818 0.14226 1.00000
  O5 O 0.55718 0.74493 0.32825 1.00000
  O6 O 0.94282 0.74493 0.82825 1.00000
  O7 O 0.44282 0.25507 0.67175 1.00000
  O8 O 0.05718 0.25507 0.17175 1.00000
  O9 O 0.68281 0.61240 0.60600 1.00000
  O10 O 0.81719 0.61240 0.10600 1.00000
  O11 O 0.31719 0.38760 0.39400 1.00000
  O12 O 0.18281 0.38760 0.89400 1.00000
  O13 O 0.86973 0.96657 0.56922 1.00000
  O14 O 0.63027 0.96657 0.06922 1.00000
  O15 O 0.13027 0.03343 0.43078 1.00000
  O16 O 0.36973 0.03343 0.93078 1.00000
  O17 O 0.55235 0.75066 0.73539 1.00000
  O18 O 0.94765 0.75066 0.23539 1.00000
  O19 O 0.44765 0.24934 0.26461 1.00000
  O20 O 0.05235 0.24934 0.76461 1.00000
  O21 O 0.73095 0.35913 0.22483 1.00000
  O22 O 0.76905 0.35913 0.72483 1.00000
  O23 O 0.26905 0.64087 0.77517 1.00000
  O24 O 0.23095 0.64087 0.27517 1.00000
  O25 O 0.64800 0.26975 0.76587 1.00000
  O26 O 0.85200 0.26975 0.26587 1.00000
  O27 O 0.35200 0.73025 0.23413 1.00000
  O28 O 0.14800 0.73025 0.73413 1.00000
  O29 O 0.73623 0.01177 0.90136 1.00000
  O30 O 0.76377 0.01177 0.40136 1.00000
  O31 O 0.26377 0.98823 0.09864 1.00000
  O32 O 0.23623 0.98823 0.59864 1.00000
  O33 O 0.44563 0.25631 0.96651 1.00000
  O34 O 0.05437 0.25631 0.46651 1.00000
  O35 O 0.55437 0.74369 0.03349 1.00000
  O36 O 0.94563 0.74369 0.53349 1.00000
  O37 O 0.63193 0.95807 0.77722 1.00000
  O38 O 0.86807 0.95807 0.27722 1.00000
  O39 O 0.36807 0.04193 0.22278 1.00000
  O40 O 0.13193 0.04193 0.72278 1.00000

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