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SmZr4Nb5

Alexandria ALEX

Alex-ID: agm012909692 · 空间群: C2/m (#12)

基础信息

化学式
SmZr4Nb5
Alex-ID
agm012909692
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
213.74
ų
晶胞参数 a
7.6910
Å
晶胞参数 b
7.6910
Å
晶胞参数 c
6.0676
Å
α 角
75.33
°
β 角
75.33
°
γ 角
38.18
°

组成

元素组成(原子分数)
组成信息
化学式
SmZr4Nb5
Sm
1.00 · 10.0%
Zr
4.00 · 40.0%
Nb
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.1961
eV/atom
形成能
0.1919
eV/atom
校正后总能量
-87.3461
eV
原始总能量
-87.3461
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0170
eV
费米能级态密度
13.3797
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_170_spg12

分解产物

ZrNb17 Sm Zr

计算时间

2024-10-15 09:23:57.201914

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: agm012909692).

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 agm012909692
data_agm012909692
_cell_length_a     7.69098
_cell_length_b     7.69098
_cell_length_c     6.06755
_cell_angle_alpha  75.32720
_cell_angle_beta   75.32720
_cell_angle_gamma  38.18186
_cell_volume       213.74101
_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 0.00000 1.00000
  Zr1 Zr 0.40321 0.40321 0.37773 1.00000
  Zr2 Zr 0.79876 0.79876 0.78526 1.00000
  Zr3 Zr 0.20124 0.20124 0.21474 1.00000
  Zr4 Zr 0.59679 0.59679 0.62227 1.00000
  Nb1 Nb 0.78715 0.78715 0.29653 1.00000
  Nb2 Nb 0.21285 0.21285 0.70347 1.00000
  Nb3 Nb 0.61651 0.61651 0.13897 1.00000
  Nb4 Nb 0.00000 0.00000 0.50000 1.00000
  Nb5 Nb 0.38349 0.38349 0.86103 1.00000
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