KSr3CdSi4NiO14

Alexandria ALEX

Alex-ID: agm010375009 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

KSr3CdSi4NiO14

Alex-ID

agm010375009

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

357.93

Å³

晶胞参数 a

5.3344

晶胞参数 b

8.1497

晶胞参数 c

8.2347

α 角

89.04

β 角

89.52

γ 角

89.89

组成

元素组成（原子分数）

组成信息

化学式

KSr3CdSi4NiO14

1.00 · 4.2%

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

1.00 · 4.2%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0343

eV/atom

形成能

-2.8722

eV/atom

校正后总能量

-172.9169

原始总能量

-160.9209

电子结构

间接带隙

1.5215

直接带隙

1.5502

费米能级态密度

0.0000

总磁矩

2.8286

μB

其他信息

原型 ID

ABCD3E4F14_3_spg1

分解产物

KO4 K2Cd2Si2O7 CdSiNiO4 SrSiO3 NiO

计算时间

2024-04-09 14:51:11.752704

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: agm010375009).

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

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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 agm010375009
data_agm010375009
_cell_length_a     5.33438
_cell_length_b     8.14971
_cell_length_c     8.23474
_cell_angle_alpha  89.04086
_cell_angle_beta   89.51688
_cell_angle_gamma  89.89288
_cell_volume       357.93083
_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 0.50940 0.83403 0.33182 1.00000
  Sr1 Sr 0.50110 0.33641 0.16410 1.00000
  Sr2 Sr 0.50335 0.16063 0.65648 1.00000
  Sr3 Sr 0.49134 0.67103 0.84052 1.00000
  Cd1 Cd 0.00633 0.50174 0.49612 1.00000
  Si1 Si 0.95819 0.63393 0.12009 1.00000
  Si2 Si 0.05225 0.13565 0.36176 1.00000
  Si3 Si 0.94681 0.35342 0.86239 1.00000
  Si4 Si 0.03977 0.87498 0.65505 1.00000
  Ni1 Ni 0.00332 0.00365 0.00393 1.00000
  O1 O 0.25935 0.62662 0.11671 1.00000
  O2 O 0.75372 0.16002 0.36124 1.00000
  O3 O 0.24827 0.34686 0.85630 1.00000
  O4 O 0.73916 0.87849 0.67090 1.00000
  O5 O 0.80453 0.57726 0.28343 1.00000
  O6 O 0.17811 0.07592 0.18462 1.00000
  O7 O 0.78984 0.39372 0.69649 1.00000
  O8 O 0.19167 0.94875 0.81764 1.00000
  O9 O 0.17836 0.69927 0.62576 1.00000
  O10 O 0.80605 0.18422 0.93989 1.00000
  O11 O 0.22782 0.29361 0.41026 1.00000
  O12 O 0.83143 0.81229 0.05778 1.00000
  O13 O 0.14180 0.99606 0.50181 1.00000
  O14 O 0.83801 0.50145 0.98491 1.00000

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