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Sm2Ni6B

Alexandria ALEX

Alex-ID: agm002257253 · 空间群: R-3m (#166)

基础信息

化学式
Sm2Ni6B
Alex-ID
agm002257253
元素数
3
位点数
9
空间群
R-3m (#166)
晶系
trigonal
体积
124.25
ų
晶胞参数 a
5.7363
Å
晶胞参数 b
5.7361
Å
晶胞参数 c
5.7355
Å
α 角
57.01
°
β 角
57.01
°
γ 角
57.01
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Ni6B
Ni
6.00 · 66.7%
B
1.00 · 11.1%
Sm
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0964
eV/atom
形成能
-0.3236
eV/atom
校正后总能量
-53.7397
eV
原始总能量
-53.7397
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.7454
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_2_spg225

分解产物

Sm15Ni32 SmNi4B SmNi

计算时间

2019-01-14 21:11:25

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: agm002257253).

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 agm002257253
data_agm002257253
_cell_length_a     5.73626
_cell_length_b     5.73610
_cell_length_c     5.73547
_cell_angle_alpha  57.01090
_cell_angle_beta   57.01110
_cell_angle_gamma  57.01335
_cell_volume       124.25026
_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
  Ni1 Ni 0.25511 0.76074 0.76044 1.00000
  Ni2 Ni 0.76057 0.76062 0.25524 1.00000
  Ni3 Ni 0.23928 0.74493 0.23956 1.00000
  Ni4 Ni 0.74490 0.23925 0.23958 1.00000
  Ni5 Ni 0.76072 0.25507 0.76046 1.00000
  Ni6 Ni 0.23943 0.23938 0.74477 1.00000
  B1 B 0.50001 0.50000 0.50001 1.00000
  Sm1 Sm 0.24188 0.24200 0.24154 1.00000
  Sm2 Sm 0.75812 0.75800 0.75847 1.00000
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