Sr3Ho(SiNi2)4

Alexandria ALEX

Alex-ID: agm063398818 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Sr3Ho(SiNi2)4

Alex-ID

agm063398818

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

287.61

Å³

晶胞参数 a

20.5772

晶胞参数 b

20.5772

晶胞参数 c

20.5772

α 角

11.24

β 角

11.24

γ 角

11.24

组成

元素组成（原子分数）

组成信息

化学式

Sr3Ho(SiNi2)4

3.00 · 18.8%

1.00 · 6.3%

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0318

eV/atom

形成能

-0.5329

eV/atom

校正后总能量

-86.1359

原始总能量

-86.1359

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.5641

总磁矩

0.0001

μB

其他信息

原型 ID

AB3C4D8_18_spg12

分解产物

Sr2SiNi2 HoSiNi4 Ho(SiNi)2 SrSiNi2

计算时间

2025-03-08 18:44:12.598541

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: agm063398818).

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 agm063398818
data_agm063398818
_cell_length_a     20.57718
_cell_length_b     20.57718
_cell_length_c     20.57718
_cell_angle_alpha  11.24028
_cell_angle_beta   11.24028
_cell_angle_gamma  11.24028
_cell_volume       287.61356
_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
  Sr1 Sr 0.75275 0.75275 0.75275 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.24725 0.24725 0.24725 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.62370 0.62370 0.62370 1.00000
  Si2 Si 0.37630 0.37630 0.37630 1.00000
  Si3 Si 0.87062 0.87062 0.87062 1.00000
  Si4 Si 0.12938 0.12938 0.12938 1.00000
  Ni1 Ni 0.95129 0.95129 0.95129 1.00000
  Ni2 Ni 0.70395 0.70395 0.70395 1.00000
  Ni3 Ni 0.19736 0.19736 0.19736 1.00000
  Ni4 Ni 0.45552 0.45552 0.45552 1.00000
  Ni5 Ni 0.54448 0.54448 0.54448 1.00000
  Ni6 Ni 0.29605 0.29605 0.29605 1.00000
  Ni7 Ni 0.80264 0.80264 0.80264 1.00000
  Ni8 Ni 0.04871 0.04871 0.04871 1.00000

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