Sm7In6Ni5Ge3

Alexandria ALEX

Alex-ID: agm017251650 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式

Sm7In6Ni5Ge3

Alex-ID

agm017251650

元素数

位点数

空间群

P-6 (#174)

晶系

hexagonal

体积

460.07

Å³

晶胞参数 a

11.3791

晶胞参数 b

4.1037

晶胞参数 c

11.3775

α 角

90.00

β 角

120.01

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sm7In6Ni5Ge3

7.00 · 33.3%

6.00 · 28.6%

5.00 · 23.8%

3.00 · 14.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.6072

eV/atom

校正后总能量

-105.2058

原始总能量

-105.2058

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

10.1283

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C6D7_1_spg174

分解产物

Sm7In6Ni5Ge3

计算时间

2025-01-05 20:06:02

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: agm017251650).

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 agm017251650
data_agm017251650
_cell_length_a     11.37914
_cell_length_b     4.10366
_cell_length_c     11.37755
_cell_angle_alpha  90.00000
_cell_angle_beta   120.00731
_cell_angle_gamma  90.00000
_cell_volume       460.07391
_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 0.66670 0.50000 0.33335 1.00000
  Sm2 Sm 0.28872 0.50000 0.24591 1.00000
  Sm3 Sm 0.95718 0.50000 0.71128 1.00000
  Sm4 Sm 0.75407 0.50000 0.04280 1.00000
  Sm5 Sm 0.04356 0.50000 0.41005 1.00000
  Sm6 Sm 0.36648 0.50000 0.95647 1.00000
  Sm7 Sm 0.58999 0.50000 0.63350 1.00000
  In1 In 0.15230 0.00000 0.98067 1.00000
  In2 In 0.82836 0.00000 0.84770 1.00000
  In3 In 0.01936 0.00000 0.17171 1.00000
  In4 In 0.18511 0.00000 0.69204 1.00000
  In5 In 0.50687 0.00000 0.81484 1.00000
  In6 In 0.30796 0.00000 0.49302 1.00000
  Ni1 Ni 0.00001 0.50000 0.00003 1.00000
  Ni2 Ni 0.33331 0.50000 0.66659 1.00000
  Ni3 Ni 0.83318 0.00000 0.25303 1.00000
  Ni4 Ni 0.41980 0.00000 0.16681 1.00000
  Ni5 Ni 0.74699 0.00000 0.58017 1.00000
  Ge1 Ge 0.51174 0.00000 0.40843 1.00000
  Ge2 Ge 0.89674 0.00000 0.48830 1.00000
  Ge3 Ge 0.59155 0.00000 0.10331 1.00000

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