K2NiPCO7

Alexandria ALEX

Alex-ID: agm010909509 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K2NiPCO7

Alex-ID

agm010909509

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

391.16

Å³

晶胞参数 a

5.2623

晶胞参数 b

8.0468

晶胞参数 c

9.2487

α 角

91.28

β 角

91.98

γ 角

91.50

组成

元素组成（原子分数）

组成信息

化学式

K2NiPCO7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0389

eV/atom

形成能

-2.0538

eV/atom

校正后总能量

-163.9495

原始总能量

-149.7894

电子结构

间接带隙

0.0708

直接带隙

0.0754

费米能级态密度

8.3307

总磁矩

1.9507

μB

其他信息

原型 ID

ABCD2E7_8_spg11

分解产物

K4P2O7 NiCO3 K5P3O10 KO12

计算时间

2024-05-11 02:39:41.863364

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: agm010909509).

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 agm010909509
data_agm010909509
_cell_length_a     5.26227
_cell_length_b     8.04683
_cell_length_c     9.24871
_cell_angle_alpha  91.28145
_cell_angle_beta   91.98124
_cell_angle_gamma  91.50125
_cell_volume       391.15864
_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 0.74075 0.98823 0.26966 1.00000
  K2 K 0.74807 0.53268 0.22353 1.00000
  K3 K 0.25193 0.46732 0.77647 1.00000
  K4 K 0.25925 0.01177 0.73034 1.00000
  Ni1 Ni 0.21074 0.30777 0.36329 1.00000
  Ni2 Ni 0.78926 0.69223 0.63671 1.00000
  P1 P 0.28675 0.71579 0.42143 1.00000
  P2 P 0.71325 0.28421 0.57857 1.00000
  C1 C 0.26415 0.24265 0.10489 1.00000
  C2 C 0.73585 0.75735 0.89511 1.00000
  O1 O 0.70383 0.77871 0.02780 1.00000
  O2 O 0.04282 0.26333 0.16158 1.00000
  O3 O 0.45140 0.25009 0.20258 1.00000
  O4 O 0.22073 0.86510 0.32927 1.00000
  O5 O 0.24520 0.55216 0.32941 1.00000
  O6 O 0.86631 0.29094 0.43800 1.00000
  O7 O 0.57941 0.73557 0.46579 1.00000
  O8 O 0.42059 0.26443 0.53421 1.00000
  O9 O 0.13369 0.70906 0.56200 1.00000
  O10 O 0.75480 0.44784 0.67059 1.00000
  O11 O 0.77927 0.13490 0.67073 1.00000
  O12 O 0.54860 0.74991 0.79742 1.00000
  O13 O 0.95718 0.73667 0.83842 1.00000
  O14 O 0.29617 0.22129 0.97220 1.00000

获取直接链接