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KBaSmSi4NiO12

Alexandria ALEX

Alex-ID: agm010484285 · 空间群: C2 (#5)

基础信息

化学式
KBaSmSi4NiO12
Alex-ID
agm010484285
元素数
6
位点数
20
空间群
C2 (#5)
晶系
monoclinic
体积
266.76
ų
晶胞参数 a
7.1175
Å
晶胞参数 b
7.1175
Å
晶胞参数 c
5.3983
Å
α 角
81.00
°
β 角
81.00
°
γ 角
87.97
°

组成

元素组成(原子分数)
组成信息
化学式
KBaSmSi4NiO12
K
1.00 · 5.0%
Ba
1.00 · 5.0%
Sm
1.00 · 5.0%
Si
4.00 · 20.0%
Ni
1.00 · 5.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0596
eV/atom
形成能
-3.0483
eV/atom
校正后总能量
-155.6892
eV
原始总能量
-145.0977
eV

电子结构

间接带隙
3.6633
eV
直接带隙
3.6797
eV
费米能级态密度
0.0000
总磁矩
1.9245
μB

其他信息

原型 ID

ABCDE4F12_1_spg5

分解产物

KBaSm(SiO3)3 K2Ba7(Si2O5)8 K3SmSi7O17 KBa3Sm3(Si3O10)2 Si(NiO2)2

计算时间

2024-04-08 08:18:44

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: agm010484285).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm010484285
data_agm010484285
_cell_length_a     7.11747
_cell_length_b     7.11747
_cell_length_c     5.39828
_cell_angle_alpha  80.99753
_cell_angle_beta   80.99753
_cell_angle_gamma  87.96924
_cell_volume       266.75561
_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 0.32168 0.67832 0.50000 1.00000
  Ba1 Ba 0.69048 0.30952 0.00000 1.00000
  Sm1 Sm 0.10910 0.89090 0.00000 1.00000
  Si1 Si 0.80312 0.63273 0.46184 1.00000
  Si2 Si 0.36727 0.19688 0.53816 1.00000
  Si3 Si 0.19106 0.36275 0.05060 1.00000
  Si4 Si 0.63725 0.80894 0.94940 1.00000
  Ni1 Ni 0.90142 0.09858 0.50000 1.00000
  O1 O 0.68386 0.65932 0.21002 1.00000
  O2 O 0.34068 0.31614 0.78998 1.00000
  O3 O 0.32909 0.35355 0.27751 1.00000
  O4 O 0.64645 0.67091 0.72249 1.00000
  O5 O 0.87268 0.41452 0.52097 1.00000
  O6 O 0.58548 0.12732 0.47903 1.00000
  O7 O 0.11219 0.57544 0.98075 1.00000
  O8 O 0.42456 0.88781 0.01925 1.00000
  O9 O 0.95173 0.80926 0.41113 1.00000
  O10 O 0.19074 0.04827 0.58887 1.00000
  O11 O 0.03392 0.19297 0.13058 1.00000
  O12 O 0.80703 0.96608 0.86942 1.00000
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