Sm3(Si3Ni)4

Alexandria ALEX

Alex-ID: agm008276136 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式

Sm3(Si3Ni)4

Alex-ID

agm008276136

元素数

位点数

空间群

Cmce (#64)

晶系

orthorhombic

体积

593.97

Å³

晶胞参数 a

9.9143

晶胞参数 b

9.9143

晶胞参数 c

8.1195

α 角

90.00

β 角

90.00

γ 角

131.91

组成

元素组成（原子分数）

组成信息

化学式

Sm3(Si3Ni)4

6.00 · 15.8%

24.00 · 63.2%

8.00 · 21.1%

能量与稳定性

凸包上方能量

0.1483

eV/atom

形成能

-0.4422

eV/atom

校正后总能量

-221.5664

原始总能量

-221.5664

电子结构

间接带隙

0.0000

直接带隙

0.0084

费米能级态密度

13.7348

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C12_35_spg64

分解产物

SmSi3Ni Sm2Si5Ni3 Si

计算时间

2024-07-13 15:57:29.864734

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: agm008276136).

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 agm008276136
data_agm008276136
_cell_length_a     9.91426
_cell_length_b     9.91426
_cell_length_c     8.11949
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.90574
_cell_volume       593.97086
_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
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.00391 0.50391 0.75000 1.00000
  Sm4 Sm 0.49609 0.99609 0.25000 1.00000
  Sm5 Sm 0.99609 0.49609 0.25000 1.00000
  Sm6 Sm 0.50391 0.00391 0.75000 1.00000
  Si1 Si 0.29378 0.70622 0.50000 1.00000
  Si2 Si 0.79378 0.20622 0.00000 1.00000
  Si3 Si 0.70622 0.29378 0.50000 1.00000
  Si4 Si 0.20622 0.79378 0.00000 1.00000
  Si5 Si 0.84141 0.84141 0.84101 1.00000
  Si6 Si 0.15859 0.15859 0.15899 1.00000
  Si7 Si 0.65859 0.65859 0.34101 1.00000
  Si8 Si 0.34141 0.34141 0.65899 1.00000
  Si9 Si 0.62693 0.39329 0.73185 1.00000
  Si10 Si 0.60671 0.37307 0.26815 1.00000
  Si11 Si 0.10671 0.87307 0.23185 1.00000
  Si12 Si 0.12693 0.89329 0.76815 1.00000
  Si13 Si 0.37307 0.60671 0.26815 1.00000
  Si14 Si 0.39329 0.62693 0.73185 1.00000
  Si15 Si 0.89329 0.12693 0.76815 1.00000
  Si16 Si 0.87307 0.10671 0.23185 1.00000
  Si17 Si 0.84771 0.61450 0.50689 1.00000
  Si18 Si 0.38550 0.15229 0.49311 1.00000
  Si19 Si 0.88550 0.65229 0.00689 1.00000
  Si20 Si 0.34771 0.11450 0.99311 1.00000
  Si21 Si 0.15229 0.38550 0.49311 1.00000
  Si22 Si 0.61450 0.84771 0.50689 1.00000
  Si23 Si 0.11450 0.34771 0.99311 1.00000
  Si24 Si 0.65229 0.88550 0.00689 1.00000
  Ni1 Ni 0.16571 0.83429 0.50000 1.00000
  Ni2 Ni 0.66571 0.33429 0.00000 1.00000
  Ni3 Ni 0.83429 0.16571 0.50000 1.00000
  Ni4 Ni 0.33429 0.66571 0.00000 1.00000
  Ni5 Ni 0.63605 0.63605 0.63603 1.00000
  Ni6 Ni 0.36395 0.36395 0.36397 1.00000
  Ni7 Ni 0.86395 0.86395 0.13603 1.00000
  Ni8 Ni 0.13605 0.13605 0.86397 1.00000

获取直接链接