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Sm3Be2Ru7

Alexandria ALEX

Alex-ID: agm025448744 · 空间群: R-3m (#166)

基础信息

化学式
Sm3Be2Ru7
Alex-ID
agm025448744
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
200.60
ų
晶胞参数 a
5.2895
Å
晶胞参数 b
5.2895
Å
晶胞参数 c
8.8094
Å
α 角
72.41
°
β 角
107.59
°
γ 角
119.69
°

组成

元素组成(原子分数)
组成信息
化学式
Sm3Be2Ru7
Sm
3.00 · 25.0%
Be
2.00 · 16.7%
Ru
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0573
eV/atom
形成能
-0.2156
eV/atom
校正后总能量
-89.1412
eV
原始总能量
-89.1412
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
12.8948
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

Sm7Ru3 Be3Ru2 SmRu2

计算时间

2025-05-15 15:49:21

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: agm025448744).

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 agm025448744
data_agm025448744
_cell_length_a     5.28947
_cell_length_b     5.28947
_cell_length_c     8.80944
_cell_angle_alpha  72.40877
_cell_angle_beta   107.59123
_cell_angle_gamma  119.69427
_cell_volume       200.60390
_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 0.85928 0.14072 0.07777 1.00000
  Sm3 Sm 0.14072 0.85928 0.92223 1.00000
  Be1 Be 0.66411 0.33589 0.49413 1.00000
  Be2 Be 0.33589 0.66411 0.50587 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.42228 0.07397 0.27157 1.00000
  Ru3 Ru 0.92603 0.57772 0.27157 1.00000
  Ru4 Ru 0.42104 0.57896 0.27091 1.00000
  Ru5 Ru 0.57772 0.92603 0.72843 1.00000
  Ru6 Ru 0.57896 0.42104 0.72909 1.00000
  Ru7 Ru 0.07397 0.42228 0.72843 1.00000
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