K4V5NiClO15

Alexandria ALEX

Alex-ID: agm010766969 · 空间群: P4 (#75)

Alexandria Database API

基础信息

化学式

K4V5NiClO15

Alex-ID

agm010766969

元素数

位点数

空间群

P4 (#75)

晶系

tetragonal

体积

453.03

Å³

晶胞参数 a

9.0381

晶胞参数 b

9.0381

晶胞参数 c

5.5459

α 角

90.00

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

K4V5NiClO15

4.00 · 15.4%

5.00 · 19.2%

1.00 · 3.8%

15.00 · 57.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.2931

eV/atom

校正后总能量

-191.0323

原始总能量

-169.9239

电子结构

间接带隙

2.2608

直接带隙

2.2745

费米能级态密度

0.0000

总磁矩

1.8453

μB

其他信息

原型 ID

ABC4D5E15_0_spg75

分解产物

K4V5NiClO15

计算时间

2024-07-24 15:32:07.206245

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: agm010766969).

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 agm010766969
data_agm010766969
_cell_length_a     9.03812
_cell_length_b     9.03812
_cell_length_c     5.54590
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       453.03158
_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 0.65359 0.18628 0.42503 1.00000
  K2 K 0.18628 0.34641 0.42503 1.00000
  K3 K 0.81372 0.65359 0.42503 1.00000
  K4 K 0.34641 0.81372 0.42503 1.00000
  V1 V 0.36137 0.12885 0.89536 1.00000
  V2 V 0.87115 0.36137 0.89536 1.00000
  V3 V 0.12885 0.63863 0.89536 1.00000
  V4 V 0.00000 0.00000 0.86189 1.00000
  V5 V 0.63863 0.87115 0.89536 1.00000
  Ni1 Ni 0.50000 0.50000 0.85404 1.00000
  Cl1 Cl 0.50000 0.50000 0.27949 1.00000
  O1 O 0.40517 0.30139 0.79395 1.00000
  O2 O 0.50000 0.00000 0.77669 1.00000
  O3 O 0.00000 0.50000 0.77669 1.00000
  O4 O 0.91942 0.18588 0.77141 1.00000
  O5 O 0.12148 0.64015 0.19566 1.00000
  O6 O 0.81412 0.91942 0.77141 1.00000
  O7 O 0.64015 0.87852 0.19566 1.00000
  O8 O 0.69861 0.40517 0.79395 1.00000
  O9 O 0.59483 0.69861 0.79395 1.00000
  O10 O 0.18588 0.08058 0.77141 1.00000
  O11 O 0.35985 0.12148 0.19566 1.00000
  O12 O 0.08058 0.81412 0.77141 1.00000
  O13 O 0.00000 0.00000 0.15381 1.00000
  O14 O 0.87852 0.35985 0.19566 1.00000
  O15 O 0.30139 0.59483 0.79395 1.00000

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