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Yb3Be2Ru7

Alexandria ALEX

Alex-ID: agm101486258 · 空间群: R-3m (#166)

基础信息

化学式
Yb3Be2Ru7
Alex-ID
agm101486258
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
194.32
ų
晶胞参数 a
8.7153
Å
晶胞参数 b
8.7153
Å
晶胞参数 c
8.7153
Å
α 角
34.99
°
β 角
34.99
°
γ 角
34.99
°

组成

元素组成(原子分数)
组成信息
化学式
Yb3Be2Ru7
Yb
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
0.0986
eV/atom
形成能
-0.1122
eV/atom
校正后总能量
-78.3073
eV
原始总能量
-78.3073
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
30.0502
总磁矩
-0.2165
μB

其他信息

原型 ID

A2B3C7_54_spg12

分解产物

Yb3Ru Be3Ru2 YbRu2

计算时间

2025-05-15 16:04:45

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: agm101486258).

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 agm101486258
data_agm101486258
_cell_length_a     8.71534
_cell_length_b     8.71534
_cell_length_c     8.71534
_cell_angle_alpha  34.98619
_cell_angle_beta   34.98619
_cell_angle_gamma  34.98619
_cell_volume       194.32104
_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
  Yb1 Yb 0.00000 0.00000 0.00000 1.00000
  Yb2 Yb 0.85879 0.85879 0.85879 1.00000
  Yb3 Yb 0.14121 0.14121 0.14121 1.00000
  Be1 Be 0.66449 0.66449 0.66449 1.00000
  Be2 Be 0.33551 0.33551 0.33551 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.42052 0.42052 0.92784 1.00000
  Ru3 Ru 0.92784 0.42052 0.42052 1.00000
  Ru4 Ru 0.42052 0.92784 0.42052 1.00000
  Ru5 Ru 0.57948 0.57948 0.07216 1.00000
  Ru6 Ru 0.57948 0.07216 0.57948 1.00000
  Ru7 Ru 0.07216 0.57948 0.57948 1.00000
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