K3Nb4P12(WO12)4

Alexandria ALEX

Alex-ID: agm010653247 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

K3Nb4P12(WO12)4

Alex-ID

agm010653247

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,068.52

Å³

晶胞参数 a

9.0179

晶胞参数 b

9.3175

晶胞参数 c

12.7170

α 角

90.07

β 角

90.05

γ 角

90.23

组成

元素组成（原子分数）

组成信息

化学式

K3Nb4P12(WO12)4

3.00 · 4.2%

4.00 · 5.6%

12.00 · 16.9%

4.00 · 5.6%

48.00 · 67.6%

能量与稳定性

凸包上方能量

0.0366

eV/atom

形成能

-2.6605

eV/atom

校正后总能量

-587.2051

原始总能量

-536.0912

电子结构

间接带隙

0.0729

直接带隙

0.0790

费米能级态密度

10.2992

总磁矩

11.0041

μB

其他信息

原型 ID

A3B4C4D12E48_1_spg6

分解产物

KNb(PO4)2 KP3(WO6)2 NbPO5 Nb3P6WO24 PW

计算时间

2025-01-07 16:16:52.297658

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: agm010653247).

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 agm010653247
data_agm010653247
_cell_length_a     9.01787
_cell_length_b     9.31749
_cell_length_c     12.71696
_cell_angle_alpha  90.06874
_cell_angle_beta   90.05428
_cell_angle_gamma  90.22586
_cell_volume       1068.51908
_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 0.86739 0.64106 0.49565 1.00000
  K2 K 0.17068 0.33682 0.99934 1.00000
  K3 K 0.83603 0.84158 0.00040 1.00000
  Nb1 Nb 0.24979 0.52324 0.35166 1.00000
  Nb2 Nb 0.74907 0.02463 0.64790 1.00000
  Nb3 Nb 0.24146 0.52448 0.64802 1.00000
  Nb4 Nb 0.75795 0.02717 0.35207 1.00000
  P1 P 0.97397 0.75336 0.25100 1.00000
  P2 P 0.02412 0.25277 0.75050 1.00000
  P3 P 0.03351 0.24943 0.24871 1.00000
  P4 P 0.96417 0.74870 0.74909 1.00000
  P5 P 0.40505 0.86619 0.38048 1.00000
  P6 P 0.59409 0.13004 0.88323 1.00000
  P7 P 0.40504 0.63085 0.11740 1.00000
  P8 P 0.59388 0.36489 0.62082 1.00000
  P9 P 0.59964 0.13002 0.11812 1.00000
  P10 P 0.39542 0.87029 0.61435 1.00000
  P11 P 0.60410 0.37055 0.38517 1.00000
  P12 P 0.40012 0.63023 0.88180 1.00000
  W1 W 0.74991 0.47194 0.85283 1.00000
  W2 W 0.24936 0.97273 0.14795 1.00000
  W3 W 0.75442 0.47202 0.15484 1.00000
  W4 W 0.24547 0.97151 0.84617 1.00000
  O1 O 0.43999 0.40457 0.37196 1.00000
  O2 O 0.56384 0.59198 0.86659 1.00000
  O3 O 0.43494 0.09249 0.12863 1.00000
  O4 O 0.56240 0.90087 0.62464 1.00000
  O5 O 0.57051 0.61244 0.12817 1.00000
  O6 O 0.43262 0.40691 0.63211 1.00000
  O7 O 0.56869 0.90542 0.37096 1.00000
  O8 O 0.42816 0.11164 0.87765 1.00000
  O9 O 0.30633 0.53601 0.18594 1.00000
  O10 O 0.69828 0.45204 0.69277 1.00000
  O11 O 0.30719 0.95271 0.30505 1.00000
  O12 O 0.68856 0.03355 0.81343 1.00000
  O13 O 0.71026 0.46544 0.32289 1.00000
  O14 O 0.29480 0.54005 0.81454 1.00000
  O15 O 0.70075 0.03727 0.18598 1.00000
  O16 O 0.29677 0.96381 0.68126 1.00000
  O17 O 0.38354 0.70481 0.36833 1.00000
  O18 O 0.62859 0.29086 0.87228 1.00000
  O19 O 0.36966 0.79143 0.12509 1.00000
  O20 O 0.61317 0.20408 0.63099 1.00000
  O21 O 0.61567 0.29060 0.12820 1.00000
  O22 O 0.36789 0.70909 0.62821 1.00000
  O23 O 0.62989 0.21035 0.37127 1.00000
  O24 O 0.38442 0.79097 0.87506 1.00000
  O25 O 0.20905 0.51957 0.49939 1.00000
  O26 O 0.79585 0.48574 0.99107 1.00000
  O27 O 0.19845 0.98419 0.01008 1.00000
  O28 O 0.78912 0.02036 0.50042 1.00000
  O29 O 0.34805 0.91341 0.49494 1.00000
  O30 O 0.65074 0.08247 0.00006 1.00000
  O31 O 0.35432 0.57887 0.00002 1.00000
  O32 O 0.65070 0.41499 0.50562 1.00000
  O33 O 0.07382 0.66046 0.32271 1.00000
  O34 O 0.93563 0.35793 0.82107 1.00000
  O35 O 0.06237 0.86207 0.18404 1.00000
  O36 O 0.91895 0.15926 0.68259 1.00000
  O37 O 0.94475 0.33367 0.16734 1.00000
  O38 O 0.05669 0.64898 0.67706 1.00000
  O39 O 0.93638 0.14975 0.31784 1.00000
  O40 O 0.05345 0.83592 0.82832 1.00000
  O41 O 0.11879 0.35246 0.32326 1.00000
  O42 O 0.85076 0.65960 0.81362 1.00000
  O43 O 0.14980 0.16076 0.18735 1.00000
  O44 O 0.87496 0.84524 0.67230 1.00000
  O45 O 0.88416 0.66345 0.17341 1.00000
  O46 O 0.12040 0.34551 0.67565 1.00000
  O47 O 0.87286 0.83915 0.32744 1.00000
  O48 O 0.11796 0.16313 0.82488 1.00000

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