KCaB5H8O13

Alexandria ALEX

Alex-ID: agm006327554 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

KCaB5H8O13

Alex-ID

agm006327554

元素数

位点数

112

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,048.11

Å³

晶胞参数 a

13.3941

晶胞参数 b

6.6278

晶胞参数 c

11.8073

α 角

89.35

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

KCaB5H8O13

4.00 · 3.6%

20.00 · 17.9%

32.00 · 28.6%

52.00 · 46.4%

能量与稳定性

凸包上方能量

0.0104

eV/atom

形成能

-2.2740

eV/atom

校正后总能量

-762.1502

原始总能量

-725.6311

电子结构

间接带隙

5.3205

直接带隙

5.3205

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC5D8E13_1_spg14

分解产物

K4B10H4O19 CaBHO3 KB5(H2O5)2 H2O

计算时间

2024-11-15 03:33:02.700409

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: agm006327554).

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 agm006327554
data_agm006327554
_cell_length_a     13.39413
_cell_length_b     6.62778
_cell_length_c     11.80735
_cell_angle_alpha  89.35097
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1048.11012
_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 0.48133 0.29791 0.13219 1.00000
  K2 K 0.98133 0.70209 0.36781 1.00000
  K3 K 0.51867 0.70209 0.86781 1.00000
  K4 K 0.01867 0.29791 0.63219 1.00000
  Ca1 Ca 0.38025 0.19658 0.42144 1.00000
  Ca2 Ca 0.88025 0.80342 0.07856 1.00000
  Ca3 Ca 0.61975 0.80342 0.57856 1.00000
  Ca4 Ca 0.11975 0.19658 0.92144 1.00000
  B1 B 0.52582 0.60172 0.33680 1.00000
  B2 B 0.02582 0.39828 0.16320 1.00000
  B3 B 0.47418 0.39828 0.66320 1.00000
  B4 B 0.97418 0.60172 0.83680 1.00000
  B5 B 0.62558 0.30004 0.41695 1.00000
  B6 B 0.12558 0.69996 0.08305 1.00000
  B7 B 0.37442 0.69996 0.58305 1.00000
  B8 B 0.87442 0.30004 0.91695 1.00000
  B9 B 0.22823 0.85172 0.23577 1.00000
  B10 B 0.72823 0.14828 0.26423 1.00000
  B11 B 0.77177 0.14828 0.76423 1.00000
  B12 B 0.27177 0.85172 0.73577 1.00000
  B13 B 0.41769 0.85194 0.23788 1.00000
  B14 B 0.91769 0.14806 0.26212 1.00000
  B15 B 0.58231 0.14806 0.76212 1.00000
  B16 B 0.08231 0.85194 0.73788 1.00000
  B17 B 0.57720 0.96373 0.34113 1.00000
  B18 B 0.07720 0.03627 0.15887 1.00000
  B19 B 0.42280 0.03627 0.65887 1.00000
  B20 B 0.92280 0.96373 0.84113 1.00000
  H1 H 0.24059 0.22937 0.23518 1.00000
  H2 H 0.74059 0.77063 0.26482 1.00000
  H3 H 0.75941 0.77063 0.76482 1.00000
  H4 H 0.25941 0.22937 0.73518 1.00000
  H5 H 0.27041 0.45886 0.22483 1.00000
  H6 H 0.77041 0.54114 0.27517 1.00000
  H7 H 0.72959 0.54114 0.77517 1.00000
  H8 H 0.22959 0.45886 0.72483 1.00000
  H9 H 0.33717 0.69288 0.41463 1.00000
  H10 H 0.83717 0.30712 0.08537 1.00000
  H11 H 0.66283 0.30712 0.58537 1.00000
  H12 H 0.16283 0.69288 0.91463 1.00000
  H13 H 0.16849 0.08886 0.38776 1.00000
  H14 H 0.66849 0.91114 0.11224 1.00000
  H15 H 0.83151 0.91114 0.61224 1.00000
  H16 H 0.33151 0.08886 0.88776 1.00000
  H17 H 0.16325 0.04728 0.52154 1.00000
  H18 H 0.66325 0.95272 0.97846 1.00000
  H19 H 0.83675 0.95272 0.47846 1.00000
  H20 H 0.33675 0.04728 0.02154 1.00000
  H21 H 0.39245 0.76142 0.07822 1.00000
  H22 H 0.89245 0.23858 0.42178 1.00000
  H23 H 0.60755 0.23858 0.92178 1.00000
  H24 H 0.10755 0.76142 0.57822 1.00000
  H25 H 0.35149 0.39394 0.96434 1.00000
  H26 H 0.85149 0.60606 0.53566 1.00000
  H27 H 0.64851 0.60606 0.03566 1.00000
  H28 H 0.14851 0.39394 0.46434 1.00000
  H29 H 0.28668 0.57829 0.98491 1.00000
  H30 H 0.78668 0.42171 0.51509 1.00000
  H31 H 0.71332 0.42171 0.01509 1.00000
  H32 H 0.21332 0.57829 0.48491 1.00000
  O1 O 0.59766 0.08983 0.43945 1.00000
  O2 O 0.09766 0.91017 0.06055 1.00000
  O3 O 0.40234 0.91017 0.56055 1.00000
  O4 O 0.90234 0.08983 0.93945 1.00000
  O5 O 0.31657 0.87197 0.29569 1.00000
  O6 O 0.81657 0.12803 0.20431 1.00000
  O7 O 0.68343 0.12803 0.70431 1.00000
  O8 O 0.18343 0.87197 0.79569 1.00000
  O9 O 0.53510 0.40257 0.36873 1.00000
  O10 O 0.03510 0.59743 0.13127 1.00000
  O11 O 0.46490 0.59743 0.63127 1.00000
  O12 O 0.96490 0.40257 0.86873 1.00000
  O13 O 0.70852 0.31165 0.33017 1.00000
  O14 O 0.20852 0.68835 0.16983 1.00000
  O15 O 0.29148 0.68835 0.66983 1.00000
  O16 O 0.79148 0.31165 0.83017 1.00000
  O17 O 0.58498 0.75046 0.38323 1.00000
  O18 O 0.08498 0.24954 0.11677 1.00000
  O19 O 0.41502 0.24954 0.61677 1.00000
  O20 O 0.91502 0.75046 0.88323 1.00000
  O21 O 0.45635 0.64673 0.25516 1.00000
  O22 O 0.95635 0.35327 0.24484 1.00000
  O23 O 0.54365 0.35327 0.74484 1.00000
  O24 O 0.04365 0.64673 0.75516 1.00000
  O25 O 0.29515 0.32529 0.25141 1.00000
  O26 O 0.79515 0.67471 0.24859 1.00000
  O27 O 0.70485 0.67471 0.74859 1.00000
  O28 O 0.20485 0.32529 0.75141 1.00000
  O29 O 0.33899 0.59813 0.47983 1.00000
  O30 O 0.83899 0.40187 0.02017 1.00000
  O31 O 0.66101 0.40187 0.52017 1.00000
  O32 O 0.16101 0.59813 0.97983 1.00000
  O33 O 0.47929 0.00503 0.29186 1.00000
  O34 O 0.97929 0.99497 0.20814 1.00000
  O35 O 0.52071 0.99497 0.70814 1.00000
  O36 O 0.02071 0.00503 0.79186 1.00000
  O37 O 0.19120 0.14081 0.46240 1.00000
  O38 O 0.69120 0.85919 0.03760 1.00000
  O39 O 0.80880 0.85919 0.53760 1.00000
  O40 O 0.30880 0.14081 0.96240 1.00000
  O41 O 0.59232 0.10876 0.88624 1.00000
  O42 O 0.09232 0.89124 0.61376 1.00000
  O43 O 0.40768 0.89124 0.11376 1.00000
  O44 O 0.90768 0.10876 0.38624 1.00000
  O45 O 0.34104 0.00721 0.74677 1.00000
  O46 O 0.84104 0.99279 0.75323 1.00000
  O47 O 0.65896 0.99279 0.25323 1.00000
  O48 O 0.15896 0.00721 0.24677 1.00000
  O49 O 0.35910 0.54136 0.97617 1.00000
  O50 O 0.85910 0.45864 0.52383 1.00000
  O51 O 0.64090 0.45864 0.02383 1.00000
  O52 O 0.14090 0.54136 0.47617 1.00000

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