K2Nb12B2Br23Cl5

Alexandria ALEX

Alex-ID: agm010146387 · 空间群: Pc (#7)

Alexandria Database API

基础信息

化学式

K2Nb12B2Br23Cl5

Alex-ID

agm010146387

元素数

位点数

空间群

Pc (#7)

晶系

monoclinic

体积

3,010.68

Å³

晶胞参数 a

14.3836

晶胞参数 b

12.4320

晶胞参数 c

17.1262

α 角

79.45

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

K2Nb12B2Br23Cl5

4.00 · 4.5%

24.00 · 27.3%

4.00 · 4.5%

46.00 · 52.3%

10.00 · 11.4%

能量与稳定性

凸包上方能量

0.0997

eV/atom

形成能

-1.0041

eV/atom

校正后总能量

-450.6467

原始总能量

-450.6467

电子结构

间接带隙

0.0842

直接带隙

0.0865

费米能级态密度

24.4560

总磁矩

6.6280

μB

其他信息

原型 ID

A2B2C5D12E23_1_spg7

分解产物

Nb3Br8 Nb5B6 K2(NbBr3)3 K2(NbCl3)3 NbB

计算时间

2024-12-09 10:07:51.674382

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: agm010146387).

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 agm010146387
data_agm010146387
_cell_length_a     14.38357
_cell_length_b     12.43197
_cell_length_c     17.12621
_cell_angle_alpha  79.45117
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       3010.68363
_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 0.03118 0.68861 0.27952 1.00000
  K2 K 0.96882 0.68861 0.77952 1.00000
  K3 K 0.39964 0.74714 0.21283 1.00000
  K4 K 0.60036 0.74714 0.71283 1.00000
  Nb1 Nb 0.35897 0.08557 0.48932 1.00000
  Nb2 Nb 0.64103 0.08557 0.98932 1.00000
  Nb3 Nb 0.77510 0.09367 0.11430 1.00000
  Nb4 Nb 0.22490 0.09367 0.61430 1.00000
  Nb5 Nb 0.10790 0.14138 0.44874 1.00000
  Nb6 Nb 0.89210 0.14138 0.94874 1.00000
  Nb7 Nb 0.60487 0.37021 0.44482 1.00000
  Nb8 Nb 0.39513 0.37021 0.94482 1.00000
  Nb9 Nb 0.24795 0.40165 0.08008 1.00000
  Nb10 Nb 0.75205 0.40165 0.58008 1.00000
  Nb11 Nb 0.86043 0.39947 0.44300 1.00000
  Nb12 Nb 0.13957 0.39947 0.94300 1.00000
  Nb13 Nb 0.40567 0.57289 0.99312 1.00000
  Nb14 Nb 0.59433 0.57289 0.49312 1.00000
  Nb15 Nb 0.67907 0.58702 0.34642 1.00000
  Nb16 Nb 0.32093 0.58702 0.84642 1.00000
  Nb17 Nb 0.17409 0.59579 0.98852 1.00000
  Nb18 Nb 0.82591 0.59579 0.48852 1.00000
  Nb19 Nb 0.30055 0.88175 0.59010 1.00000
  Nb20 Nb 0.69945 0.88175 0.09010 1.00000
  Nb21 Nb 0.79076 0.92820 0.91502 1.00000
  Nb22 Nb 0.20924 0.92820 0.41502 1.00000
  Nb23 Nb 0.92217 0.94480 0.04253 1.00000
  Nb24 Nb 0.07783 0.94480 0.54253 1.00000
  B1 B 0.78505 0.01810 0.01358 1.00000
  B2 B 0.21495 0.01810 0.51358 1.00000
  B3 B 0.71983 0.48401 0.45974 1.00000
  B4 B 0.28017 0.48401 0.95974 1.00000
  Br1 Br 0.94085 0.02127 0.17709 1.00000
  Br2 Br 0.05915 0.02127 0.67709 1.00000
  Br3 Br 0.12602 0.08155 0.31118 1.00000
  Br4 Br 0.87398 0.08155 0.81118 1.00000
  Br5 Br 0.05929 0.05566 0.97359 1.00000
  Br6 Br 0.94071 0.05566 0.47359 1.00000
  Br7 Br 0.61981 0.20147 0.10403 1.00000
  Br8 Br 0.38019 0.20147 0.60403 1.00000
  Br9 Br 0.27033 0.25493 0.39793 1.00000
  Br10 Br 0.72967 0.25493 0.89793 1.00000
  Br11 Br 0.86774 0.26903 0.05838 1.00000
  Br12 Br 0.13226 0.26903 0.55838 1.00000
  Br13 Br 0.36454 0.24145 0.08452 1.00000
  Br14 Br 0.63546 0.24145 0.58452 1.00000
  Br15 Br 0.74701 0.24723 0.40073 1.00000
  Br16 Br 0.25299 0.24723 0.90073 1.00000
  Br17 Br 0.10714 0.27355 0.08434 1.00000
  Br18 Br 0.89286 0.27355 0.58434 1.00000
  Br19 Br 0.55331 0.45735 0.97963 1.00000
  Br20 Br 0.44669 0.45735 0.47963 1.00000
  Br21 Br 0.57990 0.44005 0.29249 1.00000
  Br22 Br 0.42010 0.44005 0.79249 1.00000
  Br23 Br 0.39212 0.49030 0.15000 1.00000
  Br24 Br 0.60788 0.49030 0.65000 1.00000
  Br25 Br 0.83320 0.49407 0.28846 1.00000
  Br26 Br 0.16680 0.49407 0.78846 1.00000
  Br27 Br 0.14400 0.54044 0.14403 1.00000
  Br28 Br 0.85600 0.54044 0.64403 1.00000
  Br29 Br 0.00323 0.53477 0.96843 1.00000
  Br30 Br 0.99677 0.53477 0.46843 1.00000
  Br31 Br 0.53740 0.71444 0.37061 1.00000
  Br32 Br 0.46260 0.71444 0.87061 1.00000
  Br33 Br 0.30509 0.74019 0.03447 1.00000
  Br34 Br 0.69491 0.74019 0.53447 1.00000
  Br35 Br 0.80903 0.73815 0.35630 1.00000
  Br36 Br 0.19097 0.73815 0.85630 1.00000
  Br37 Br 0.30184 0.75386 0.48412 1.00000
  Br38 Br 0.69816 0.75386 0.98412 1.00000
  Br39 Br 0.86131 0.76350 0.14032 1.00000
  Br40 Br 0.13869 0.76350 0.64032 1.00000
  Br41 Br 0.94817 0.81531 0.93907 1.00000
  Br42 Br 0.05183 0.81531 0.43907 1.00000
  Br43 Br 0.52437 0.93627 0.06350 1.00000
  Br44 Br 0.47563 0.93627 0.56350 1.00000
  Br45 Br 0.69908 0.95320 0.22623 1.00000
  Br46 Br 0.30092 0.95320 0.72623 1.00000
  Cl1 Cl 0.50723 0.19593 0.42375 1.00000
  Cl2 Cl 0.49277 0.19593 0.92375 1.00000
  Cl3 Cl 0.00662 0.30786 0.37982 1.00000
  Cl4 Cl 0.99338 0.30786 0.87982 1.00000
  Cl5 Cl 0.36689 0.70142 0.68845 1.00000
  Cl6 Cl 0.63311 0.70142 0.18845 1.00000
  Cl7 Cl 0.78125 0.82623 0.79032 1.00000
  Cl8 Cl 0.21875 0.82623 0.29032 1.00000
  Cl9 Cl 0.36270 0.00703 0.36443 1.00000
  Cl10 Cl 0.63730 0.00703 0.86443 1.00000

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