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Sm5Ga11Ni6

Alexandria ALEX

Alex-ID: agm008607055 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Sm5Ga11Ni6
Alex-ID
agm008607055
元素数
3
位点数
22
空间群
Cmmm (#65)
晶系
orthorhombic
体积
389.35
ų
晶胞参数 a
9.6712
Å
晶胞参数 b
9.6712
Å
晶胞参数 c
4.1635
Å
α 角
90.00
°
β 角
90.00
°
γ 角
91.14
°

组成

元素组成（原子分数）
组成信息
化学式
Sm5Ga11Ni6
Sm
5.00 · 22.7%
Ga
11.00 · 50.0%
Ni
6.00 · 27.3%

能量与稳定性

凸包上方能量
0.0272
eV/atom
形成能
-0.5987
eV/atom
校正后总能量
-104.8139
eV
原始总能量
-104.8139
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0609
eV
费米能级态密度
7.8503
总磁矩
0.0000
μB

其他信息

原型 ID

A5B6C11_2_spg65

分解产物

Sm2Ga5Ni3 SmGa2Ni

计算时间

2024-04-07 17:28:48

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: agm008607055).

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 agm008607055
data_agm008607055
_cell_length_a     9.67121
_cell_length_b     9.67121
_cell_length_c     4.16354
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.13793
_cell_volume       389.34867
_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 0.52659 0.18862 0.50000 1.00000
  Sm2 Sm 0.81138 0.47341 0.50000 1.00000
  Sm3 Sm 0.18862 0.52659 0.50000 1.00000
  Sm4 Sm 0.47341 0.81138 0.50000 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.80024 0.80024 0.50000 1.00000
  Ga2 Ga 0.19976 0.19976 0.50000 1.00000
  Ga3 Ga 0.22538 0.77462 0.00000 1.00000
  Ga4 Ga 0.34438 0.03512 0.00000 1.00000
  Ga5 Ga 0.66650 0.66650 0.00000 1.00000
  Ga6 Ga 0.33350 0.33350 0.00000 1.00000
  Ga7 Ga 0.65562 0.96488 0.00000 1.00000
  Ga8 Ga 0.77462 0.22538 0.00000 1.00000
  Ga9 Ga 0.03512 0.34438 0.00000 1.00000
  Ga10 Ga 0.50000 0.50000 0.50000 1.00000
  Ga11 Ga 0.96488 0.65562 0.00000 1.00000
  Ni1 Ni 0.40846 0.59154 0.00000 1.00000
  Ni2 Ni 0.04708 0.77368 0.50000 1.00000
  Ni3 Ni 0.95292 0.22632 0.50000 1.00000
  Ni4 Ni 0.59154 0.40846 0.00000 1.00000
  Ni5 Ni 0.22632 0.95292 0.50000 1.00000
  Ni6 Ni 0.77368 0.04708 0.50000 1.00000
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