K9NbP4BrO16

Alexandria ALEX

Alex-ID: agm010820587 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

K9NbP4BrO16

Alex-ID

agm010820587

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

533.72

Å³

晶胞参数 a

5.6710

晶胞参数 b

9.9547

晶胞参数 c

9.9572

α 角

71.75

β 角

89.02

γ 角

89.05

组成

元素组成（原子分数）

组成信息

化学式

K9NbP4BrO16

9.00 · 29.0%

1.00 · 3.2%

4.00 · 12.9%

1.00 · 3.2%

16.00 · 51.6%

能量与稳定性

凸包上方能量

0.0270

eV/atom

形成能

-2.5924

eV/atom

校正后总能量

-202.9959

原始总能量

-191.7593

电子结构

间接带隙

0.1443

直接带隙

0.2647

费米能级态密度

1.8634

总磁矩

1.0008

μB

其他信息

原型 ID

ABC4D9E16_0_spg1

分解产物

K4Nb6O17 K4P2O7 K3NbP2O9 NbP KBr

计算时间

2024-07-25 03:39:30.335279

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: agm010820587).

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 agm010820587
data_agm010820587
_cell_length_a     5.67095
_cell_length_b     9.95467
_cell_length_c     9.95723
_cell_angle_alpha  71.74926
_cell_angle_beta   89.02331
_cell_angle_gamma  89.05017
_cell_volume       533.71825
_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 0.53737 0.37225 0.38582 1.00000
  K2 K 0.46375 0.42945 0.02936 1.00000
  K3 K 0.46280 0.01599 0.44306 1.00000
  K4 K 0.00281 0.60670 0.14125 1.00000
  K5 K 0.46593 0.60829 0.62228 1.00000
  K6 K 0.97672 0.37789 0.84679 1.00000
  K7 K 0.97669 0.83270 0.39174 1.00000
  K8 K 0.00255 0.12685 0.62062 1.00000
  K9 K 0.50267 0.84966 0.86405 1.00000
  Nb1 Nb 0.99519 0.98883 0.00256 1.00000
  P1 P 0.49516 0.18684 0.79466 1.00000
  P2 P 0.00388 0.21070 0.22448 1.00000
  P3 P 0.49492 0.78124 0.20095 1.00000
  P4 P 0.03218 0.75961 0.77451 1.00000
  Br1 Br 0.00759 0.48293 0.49710 1.00000
  O1 O 0.87562 0.34800 0.14045 1.00000
  O2 O 0.72515 0.11213 0.87361 1.00000
  O3 O 0.48712 0.33950 0.79956 1.00000
  O4 O 0.00279 0.11016 0.12279 1.00000
  O5 O 0.26489 0.85634 0.12304 1.00000
  O6 O 0.72499 0.86029 0.12628 1.00000
  O7 O 0.26305 0.23673 0.25005 1.00000
  O8 O 0.87675 0.12541 0.36178 1.00000
  O9 O 0.48672 0.78615 0.35358 1.00000
  O10 O 0.50489 0.63184 0.18538 1.00000
  O11 O 0.78835 0.71963 0.73607 1.00000
  O12 O 0.17593 0.62988 0.86334 1.00000
  O13 O 0.17411 0.84879 0.64403 1.00000
  O14 O 0.26509 0.10888 0.86979 1.00000
  O15 O 0.99227 0.86013 0.87471 1.00000
  O16 O 0.50509 0.17122 0.64531 1.00000

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