K3Cd(BO2)5

Alexandria ALEX

Alex-ID: agm005262133 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K3Cd(BO2)5

Alex-ID

agm005262133

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,136.46

Å³

晶胞参数 a

19.6026

晶胞参数 b

7.7494

晶胞参数 c

8.5654

α 角

60.86

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

K3Cd(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

0.0018

eV/atom

形成能

-2.6181

eV/atom

校正后总能量

-547.7723

原始总能量

-519.6808

电子结构

间接带隙

3.6975

直接带隙

3.7508

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C5D10_4_spg14

分解产物

K3Cd(BO2)5

计算时间

2023-04-27 20:58:42.618016

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: agm005262133).

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 agm005262133
data_agm005262133
_cell_length_a     19.60264
_cell_length_b     7.74936
_cell_length_c     8.56545
_cell_angle_alpha  60.85845
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1136.45761
_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 0.57434 0.17179 0.35978 1.00000
  K2 K 0.92566 0.17179 0.85978 1.00000
  K3 K 0.42566 0.82821 0.64022 1.00000
  K4 K 0.07434 0.82821 0.14022 1.00000
  K5 K 0.57670 0.17230 0.83271 1.00000
  K6 K 0.92330 0.17230 0.33271 1.00000
  K7 K 0.42330 0.82770 0.16729 1.00000
  K8 K 0.07670 0.82770 0.66729 1.00000
  K9 K 0.74838 0.75075 0.58785 1.00000
  K10 K 0.75162 0.75075 0.08785 1.00000
  K11 K 0.25162 0.24925 0.41215 1.00000
  K12 K 0.24838 0.24925 0.91215 1.00000
  Cd1 Cd 0.60331 0.67495 0.36401 1.00000
  Cd2 Cd 0.89669 0.67495 0.86401 1.00000
  Cd3 Cd 0.39669 0.32505 0.63599 1.00000
  Cd4 Cd 0.10331 0.32505 0.13599 1.00000
  B1 B 0.71046 0.34164 0.52210 1.00000
  B2 B 0.78954 0.34164 0.02210 1.00000
  B3 B 0.28954 0.65836 0.47790 1.00000
  B4 B 0.21046 0.65836 0.97790 1.00000
  B5 B 0.58076 0.67657 0.72138 1.00000
  B6 B 0.91924 0.67657 0.22138 1.00000
  B7 B 0.41924 0.32343 0.27862 1.00000
  B8 B 0.08076 0.32343 0.77862 1.00000
  B9 B 0.66522 0.45816 0.96594 1.00000
  B10 B 0.83478 0.45816 0.46594 1.00000
  B11 B 0.33478 0.54184 0.03406 1.00000
  B12 B 0.16522 0.54184 0.53406 1.00000
  B13 B 0.69747 0.09642 0.15787 1.00000
  B14 B 0.80253 0.09642 0.65787 1.00000
  B15 B 0.30253 0.90358 0.84213 1.00000
  B16 B 0.19747 0.90358 0.34213 1.00000
  B17 B 0.58024 0.68314 0.00724 1.00000
  B18 B 0.91976 0.68314 0.50724 1.00000
  B19 B 0.41976 0.31686 0.99276 1.00000
  B20 B 0.08024 0.31686 0.49276 1.00000
  O1 O 0.86447 0.55502 0.56377 1.00000
  O2 O 0.63553 0.55502 0.06377 1.00000
  O3 O 0.13553 0.44498 0.43623 1.00000
  O4 O 0.36447 0.44498 0.93623 1.00000
  O5 O 0.64254 0.37341 0.50157 1.00000
  O6 O 0.85746 0.37341 0.00157 1.00000
  O7 O 0.35746 0.62659 0.49843 1.00000
  O8 O 0.14254 0.62659 0.99843 1.00000
  O9 O 0.55269 0.75751 0.10676 1.00000
  O10 O 0.94731 0.75751 0.60676 1.00000
  O11 O 0.44731 0.24249 0.89324 1.00000
  O12 O 0.05269 0.24249 0.39324 1.00000
  O13 O 0.63468 0.54373 0.78416 1.00000
  O14 O 0.86532 0.54373 0.28416 1.00000
  O15 O 0.36532 0.45627 0.21584 1.00000
  O16 O 0.13468 0.45627 0.71584 1.00000
  O17 O 0.64928 0.24411 0.06639 1.00000
  O18 O 0.85072 0.24411 0.56639 1.00000
  O19 O 0.35072 0.75589 0.93361 1.00000
  O20 O 0.14928 0.75589 0.43361 1.00000
  O21 O 0.55283 0.74614 0.55721 1.00000
  O22 O 0.94717 0.74614 0.05721 1.00000
  O23 O 0.44717 0.25386 0.44279 1.00000
  O24 O 0.05283 0.25386 0.94279 1.00000
  O25 O 0.74023 0.48975 0.94992 1.00000
  O26 O 0.75977 0.48975 0.44992 1.00000
  O27 O 0.25977 0.51025 0.05008 1.00000
  O28 O 0.24023 0.51025 0.55008 1.00000
  O29 O 0.44668 0.25329 0.16619 1.00000
  O30 O 0.05332 0.25329 0.66619 1.00000
  O31 O 0.55332 0.74671 0.83381 1.00000
  O32 O 0.94668 0.74671 0.33381 1.00000
  O33 O 0.68079 0.90999 0.27462 1.00000
  O34 O 0.81921 0.90999 0.77462 1.00000
  O35 O 0.31921 0.09001 0.72538 1.00000
  O36 O 0.18079 0.09001 0.22538 1.00000
  O37 O 0.73244 0.14387 0.62600 1.00000
  O38 O 0.76756 0.14387 0.12600 1.00000
  O39 O 0.26756 0.85613 0.37400 1.00000
  O40 O 0.23244 0.85613 0.87400 1.00000

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