CsKSi4NiO10

Alexandria ALEX

Alex-ID: agm011014192 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsKSi4NiO10

Alex-ID

agm011014192

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

522.41

Å³

晶胞参数 a

7.2162

晶胞参数 b

8.5527

晶胞参数 c

10.1531

α 角

107.38

β 角

102.03

γ 角

110.95

组成

元素组成（原子分数）

组成信息

化学式

CsKSi4NiO10

2.00 · 5.9%

8.00 · 23.5%

2.00 · 5.9%

20.00 · 58.8%

能量与稳定性

凸包上方能量

0.0041

eV/atom

形成能

-2.8170

eV/atom

校正后总能量

-253.8114

原始总能量

-235.4376

电子结构

间接带隙

4.0209

直接带隙

4.0563

费米能级态密度

0.0000

总磁矩

4.1786

μB

其他信息

原型 ID

ABCD4E10_0_spg2

分解产物

K2Si4NiO10 Cs2Si4NiO10

计算时间

2024-12-11 06:10:52

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: agm011014192).

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 agm011014192
data_agm011014192
_cell_length_a     7.21618
_cell_length_b     8.55271
_cell_length_c     10.15309
_cell_angle_alpha  107.37810
_cell_angle_beta   102.03111
_cell_angle_gamma  110.94566
_cell_volume       522.41259
_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
  Cs1 Cs 0.16921 0.82206 0.99051 1.00000
  Cs2 Cs 0.83079 0.17794 0.00949 1.00000
  K1 K 0.84082 0.85101 0.59774 1.00000
  K2 K 0.15918 0.14899 0.40226 1.00000
  Si1 Si 0.50342 0.33751 0.22903 1.00000
  Si2 Si 0.49658 0.66249 0.77097 1.00000
  Si3 Si 0.04640 0.34651 0.72053 1.00000
  Si4 Si 0.95360 0.65349 0.27947 1.00000
  Si5 Si 0.33125 0.20353 0.87349 1.00000
  Si6 Si 0.66875 0.79647 0.12651 1.00000
  Si7 Si 0.63288 0.35680 0.72839 1.00000
  Si8 Si 0.36712 0.64320 0.27161 1.00000
  Ni1 Ni 0.36597 0.91004 0.59439 1.00000
  Ni2 Ni 0.63403 0.08996 0.40561 1.00000
  O1 O 0.60396 0.52928 0.70059 1.00000
  O2 O 0.39604 0.47072 0.29941 1.00000
  O3 O 0.55305 0.34635 0.86817 1.00000
  O4 O 0.44695 0.65365 0.13183 1.00000
  O5 O 0.92269 0.19324 0.55641 1.00000
  O6 O 0.07731 0.80676 0.44359 1.00000
  O7 O 0.14022 0.26441 0.83268 1.00000
  O8 O 0.85978 0.73559 0.16732 1.00000
  O9 O 0.89076 0.42076 0.79157 1.00000
  O10 O 0.10924 0.57924 0.20843 1.00000
  O11 O 0.24578 0.53212 0.73804 1.00000
  O12 O 0.75422 0.46788 0.26196 1.00000
  O13 O 0.37644 0.23385 0.04771 1.00000
  O14 O 0.62356 0.76615 0.95229 1.00000
  O15 O 0.47010 0.18530 0.29372 1.00000
  O16 O 0.52990 0.81470 0.70628 1.00000
  O17 O 0.73748 0.00429 0.23076 1.00000
  O18 O 0.26252 0.99571 0.76924 1.00000
  O19 O 0.49065 0.83605 0.41423 1.00000
  O20 O 0.50935 0.16395 0.58577 1.00000

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