KCdB(PO4)2

Alexandria ALEX

Alex-ID: agm010918912 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

KCdB(PO4)2

Alex-ID

agm010918912

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

756.06

Å³

晶胞参数 a

9.4422

晶胞参数 b

9.4422

晶胞参数 c

8.4862

α 角

88.49

β 角

91.51

γ 角

89.97

组成

元素组成（原子分数）

组成信息

化学式

KCdB(PO4)2

4.00 · 7.7%

8.00 · 15.4%

32.00 · 61.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.5871

eV/atom

校正后总能量

-371.2825

原始总能量

-348.8092

电子结构

间接带隙

3.7945

直接带隙

3.8085

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2E8_13_spg15

分解产物

KCdB(PO4)2

计算时间

2025-02-22 23:18:27

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: agm010918912).

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 agm010918912
data_agm010918912
_cell_length_a     9.44217
_cell_length_b     9.44217
_cell_length_c     8.48620
_cell_angle_alpha  88.49375
_cell_angle_beta   91.50625
_cell_angle_gamma  89.97164
_cell_volume       756.06038
_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 0.98738 0.98738 0.25000 1.00000
  K2 K 0.01262 0.01262 0.75000 1.00000
  K3 K 0.41373 0.41373 0.75000 1.00000
  K4 K 0.58627 0.58627 0.25000 1.00000
  Cd1 Cd 0.92410 0.67779 0.54489 1.00000
  Cd2 Cd 0.67779 0.92410 0.95511 1.00000
  Cd3 Cd 0.32221 0.07590 0.04489 1.00000
  Cd4 Cd 0.07590 0.32221 0.45511 1.00000
  B1 B 0.56921 0.19903 0.42779 1.00000
  B2 B 0.19903 0.56921 0.07221 1.00000
  B3 B 0.43079 0.80097 0.57221 1.00000
  B4 B 0.80097 0.43079 0.92779 1.00000
  P1 P 0.05694 0.31118 0.04830 1.00000
  P2 P 0.76663 0.36950 0.59915 1.00000
  P3 P 0.63050 0.23337 0.09915 1.00000
  P4 P 0.36950 0.76663 0.90085 1.00000
  P5 P 0.68882 0.94306 0.54830 1.00000
  P6 P 0.23337 0.63050 0.40085 1.00000
  P7 P 0.94306 0.68882 0.95170 1.00000
  P8 P 0.31118 0.05694 0.45170 1.00000
  O1 O 0.26919 0.58096 0.23073 1.00000
  O2 O 0.26739 0.89172 0.90212 1.00000
  O3 O 0.64117 0.06262 0.42679 1.00000
  O4 O 0.49886 0.21249 0.98969 1.00000
  O5 O 0.18509 0.41738 0.03302 1.00000
  O6 O 0.81491 0.58262 0.96698 1.00000
  O7 O 0.69661 0.00012 0.71419 1.00000
  O8 O 0.99988 0.30339 0.21419 1.00000
  O9 O 0.50114 0.78751 0.01031 1.00000
  O10 O 0.11143 0.16878 0.99119 1.00000
  O11 O 0.73081 0.41904 0.76927 1.00000
  O12 O 0.58096 0.26919 0.26927 1.00000
  O13 O 0.10828 0.73261 0.40212 1.00000
  O14 O 0.35883 0.93738 0.57321 1.00000
  O15 O 0.70148 0.37705 0.04786 1.00000
  O16 O 0.41738 0.18509 0.46698 1.00000
  O17 O 0.00012 0.69661 0.78581 1.00000
  O18 O 0.37705 0.70148 0.45214 1.00000
  O19 O 0.06262 0.64117 0.07321 1.00000
  O20 O 0.16878 0.11143 0.50881 1.00000
  O21 O 0.41904 0.73081 0.73073 1.00000
  O22 O 0.78751 0.50114 0.48969 1.00000
  O23 O 0.62295 0.29852 0.54786 1.00000
  O24 O 0.30339 0.99988 0.28581 1.00000
  O25 O 0.21249 0.49886 0.51031 1.00000
  O26 O 0.83122 0.88857 0.49119 1.00000
  O27 O 0.93738 0.35883 0.92679 1.00000
  O28 O 0.29852 0.62295 0.95214 1.00000
  O29 O 0.88857 0.83122 0.00881 1.00000
  O30 O 0.73261 0.10828 0.09788 1.00000
  O31 O 0.89172 0.26739 0.59788 1.00000
  O32 O 0.58262 0.81491 0.53302 1.00000

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