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Nd2Si5Os2Ru

Alexandria ALEX

Alex-ID: agm044705347 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Nd2Si5Os2Ru
Alex-ID
agm044705347
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
345.04
ų
晶胞参数 a
8.2173
Å
晶胞参数 b
8.2173
Å
晶胞参数 c
5.8731
Å
α 角
70.44
°
β 角
70.44
°
γ 角
93.74
°

组成

元素组成（原子分数）
组成信息
化学式
Nd2Si5Os2Ru
Nd
4.00 · 20.0%
Si
10.00 · 50.0%
Os
4.00 · 20.0%
Ru
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0204
eV/atom
形成能
-0.7295
eV/atom
校正后总能量
-151.3810
eV
原始总能量
-151.3809
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0833
eV
费米能级态密度
9.6849
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_56_spg15

分解产物

Nd2Si5Os3 Nd2Si5Ru3

计算时间

2024-10-16 09:13:43.837764

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: agm044705347).

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 agm044705347
data_agm044705347
_cell_length_a     8.21726
_cell_length_b     8.21726
_cell_length_c     5.87308
_cell_angle_alpha  70.44078
_cell_angle_beta   70.44078
_cell_angle_gamma  93.73598
_cell_volume       345.03719
_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
  Nd1 Nd 0.13304 0.39709 0.24465 1.00000
  Nd2 Nd 0.60291 0.86696 0.25535 1.00000
  Nd3 Nd 0.86696 0.60291 0.75535 1.00000
  Nd4 Nd 0.39709 0.13304 0.74465 1.00000
  Si1 Si 0.93917 0.73954 0.16314 1.00000
  Si2 Si 0.26046 0.06083 0.33686 1.00000
  Si3 Si 0.06083 0.26046 0.83686 1.00000
  Si4 Si 0.73954 0.93917 0.66314 1.00000
  Si5 Si 0.48773 0.51227 0.25000 1.00000
  Si6 Si 0.51227 0.48773 0.75000 1.00000
  Si7 Si 0.79200 0.20800 0.25000 1.00000
  Si8 Si 0.20800 0.79200 0.75000 1.00000
  Si9 Si 0.22853 0.77147 0.25000 1.00000
  Si10 Si 0.77147 0.22853 0.75000 1.00000
  Os1 Os 0.74317 0.45800 0.36757 1.00000
  Os2 Os 0.54200 0.25683 0.13243 1.00000
  Os3 Os 0.25683 0.54200 0.63243 1.00000
  Os4 Os 0.45800 0.74317 0.86757 1.00000
  Ru1 Ru 0.99784 0.00216 0.25000 1.00000
  Ru2 Ru 0.00216 0.99784 0.75000 1.00000
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