KCa2Nb8(BiO4)9

Alexandria ALEX

Alex-ID: agm010950758 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

KCa2Nb8(BiO4)9

Alex-ID

agm010950758

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

800.66

Å³

晶胞参数 a

5.5717

晶胞参数 b

25.3969

晶胞参数 c

5.6583

α 角

90.00

β 角

90.18

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

KCa2Nb8(BiO4)9

1.00 · 1.8%

2.00 · 3.6%

8.00 · 14.3%

9.00 · 16.1%

36.00 · 64.3%

能量与稳定性

凸包上方能量

0.0058

eV/atom

形成能

-2.5632

eV/atom

校正后总能量

-442.6281

原始总能量

-417.3457

电子结构

间接带隙

2.6834

直接带隙

2.6834

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C8D9E36_0_spg6

分解产物

Nb2Bi4O11 K4Nb6O17 CaNb2Bi2O9

计算时间

2024-12-09 00:36:10.262877

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: agm010950758).

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 agm010950758
data_agm010950758
_cell_length_a     5.57166
_cell_length_b     25.39690
_cell_length_c     5.65831
_cell_angle_alpha  90.00000
_cell_angle_beta   90.18033
_cell_angle_gamma  90.00000
_cell_volume       800.66398
_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 0.73637 0.50000 0.23010 1.00000
  Ca1 Ca 0.24484 0.00000 0.25377 1.00000
  Ca2 Ca 0.76011 0.00000 0.75341 1.00000
  Nb1 Nb 0.24164 0.58564 0.23162 1.00000
  Nb2 Nb 0.74498 0.08023 0.22506 1.00000
  Nb3 Nb 0.74498 0.91977 0.22506 1.00000
  Nb4 Nb 0.24164 0.41436 0.23162 1.00000
  Nb5 Nb 0.25905 0.91986 0.72527 1.00000
  Nb6 Nb 0.73985 0.41504 0.72125 1.00000
  Nb7 Nb 0.73985 0.58496 0.72125 1.00000
  Nb8 Nb 0.25905 0.08014 0.72527 1.00000
  Bi1 Bi 0.72358 0.70303 0.31465 1.00000
  Bi2 Bi 0.22209 0.19731 0.31321 1.00000
  Bi3 Bi 0.22209 0.80269 0.31321 1.00000
  Bi4 Bi 0.72358 0.29697 0.31465 1.00000
  Bi5 Bi 0.78442 0.80256 0.81318 1.00000
  Bi6 Bi 0.28585 0.29736 0.81480 1.00000
  Bi7 Bi 0.28585 0.70264 0.81480 1.00000
  Bi8 Bi 0.78442 0.19744 0.81318 1.00000
  Bi9 Bi 0.21824 0.50000 0.78030 1.00000
  O1 O 0.20301 0.50000 0.17040 1.00000
  O2 O 0.66577 0.00000 0.16214 1.00000
  O3 O 0.34001 0.00000 0.66216 1.00000
  O4 O 0.82129 0.50000 0.69690 1.00000
  O5 O 0.03885 0.58416 0.90817 1.00000
  O6 O 0.55485 0.08689 0.89387 1.00000
  O7 O 0.55485 0.91311 0.89387 1.00000
  O8 O 0.03885 0.41584 0.90817 1.00000
  O9 O 0.45131 0.91304 0.39407 1.00000
  O10 O 0.95657 0.40924 0.41194 1.00000
  O11 O 0.95657 0.59076 0.41194 1.00000
  O12 O 0.45131 0.08696 0.39407 1.00000
  O13 O 0.51579 0.56951 0.96406 1.00000
  O14 O 0.04592 0.05936 0.97564 1.00000
  O15 O 0.04592 0.94064 0.97564 1.00000
  O16 O 0.51579 0.43049 0.96406 1.00000
  O17 O 0.96036 0.94069 0.47566 1.00000
  O18 O 0.46012 0.43228 0.48191 1.00000
  O19 O 0.46012 0.56772 0.48191 1.00000
  O20 O 0.96036 0.05931 0.47566 1.00000
  O21 O 0.01824 0.75128 0.02850 1.00000
  O22 O 0.51813 0.24636 0.03150 1.00000
  O23 O 0.51813 0.75364 0.03150 1.00000
  O24 O 0.01824 0.24872 0.02850 1.00000
  O25 O 0.48827 0.75354 0.53126 1.00000
  O26 O 0.98803 0.24838 0.52768 1.00000
  O27 O 0.98803 0.75162 0.52768 1.00000
  O28 O 0.48827 0.24646 0.53126 1.00000
  O29 O 0.32374 0.65759 0.19498 1.00000
  O30 O 0.83944 0.15185 0.19005 1.00000
  O31 O 0.83944 0.84815 0.19005 1.00000
  O32 O 0.32374 0.34241 0.19498 1.00000
  O33 O 0.16639 0.84813 0.69004 1.00000
  O34 O 0.67972 0.34162 0.70191 1.00000
  O35 O 0.67972 0.65838 0.70191 1.00000
  O36 O 0.16639 0.15187 0.69004 1.00000

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