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SmBe3Ni2

Alexandria ALEX

Alex-ID: agm005876992 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
SmBe3Ni2
Alex-ID
agm005876992
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
153.49
ų
晶胞参数 a
4.9724
Å
晶胞参数 b
5.6665
Å
晶胞参数 c
5.6665
Å
α 角
105.99
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
SmBe3Ni2
Sm
2.00 · 16.7%
Be
6.00 · 50.0%
Ni
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0385
eV/atom
形成能
-0.3115
eV/atom
校正后总能量
-58.6780
eV
原始总能量
-58.6780
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0115
eV
费米能级态密度
5.6907
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_38_spg63

分解产物

SmBe13 Sm3Ni BeNi

计算时间

2023-08-07 05:37:17.160122

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: agm005876992).

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 agm005876992
data_agm005876992
_cell_length_a     4.97240
_cell_length_b     5.66653
_cell_length_c     5.66653
_cell_angle_alpha  105.98884
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       153.48511
_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 0.25000 0.32901 0.32901 1.00000
  Sm2 Sm 0.75000 0.67099 0.67099 1.00000
  Be1 Be 0.75000 0.46758 0.08781 1.00000
  Be2 Be 0.75000 0.08781 0.46758 1.00000
  Be3 Be 0.25000 0.53242 0.91219 1.00000
  Be4 Be 0.75000 0.08414 0.08414 1.00000
  Be5 Be 0.25000 0.91586 0.91586 1.00000
  Be6 Be 0.25000 0.91219 0.53242 1.00000
  Ni1 Ni 0.50000 0.80197 0.19803 1.00000
  Ni2 Ni 0.00000 0.80197 0.19803 1.00000
  Ni3 Ni 0.00000 0.19803 0.80197 1.00000
  Ni4 Ni 0.50000 0.19803 0.80197 1.00000
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