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Nd2Sm6Ag

Alexandria ALEX

Alex-ID: agm003494551 · 空间群: Pnnm (#58)

基础信息

化学式
Nd2Sm6Ag
Alex-ID
agm003494551
元素数
3
位点数
18
空间群
Pnnm (#58)
晶系
orthorhombic
体积
577.46
ų
晶胞参数 a
5.5696
Å
晶胞参数 b
9.9968
Å
晶胞参数 c
10.3713
Å
α 角
90.00
°
β 角
89.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2Sm6Ag
Nd
4.00 · 22.2%
Sm
12.00 · 66.7%
Ag
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0854
eV/atom
形成能
0.0231
eV/atom
校正后总能量
-81.0592
eV
原始总能量
-81.0592
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
24.7767
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_659_spg136

分解产物

Nd3Sm5 NdSm5 SmAg

计算时间

2022-02-23 09:37:31.661421

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: agm003494551).

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 agm003494551
data_agm003494551
_cell_length_a     5.56960
_cell_length_b     9.99684
_cell_length_c     10.37134
_cell_angle_alpha  89.99920
_cell_angle_beta   89.98801
_cell_angle_gamma  90.00001
_cell_volume       577.45983
_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 0.99995 0.30964 0.75316 1.00000
  Nd2 Nd 0.50005 0.80963 0.74685 1.00000
  Nd3 Nd 0.49995 0.19037 0.25315 1.00000
  Nd4 Nd 0.00005 0.69036 0.24684 1.00000
  Sm1 Sm 0.00007 0.01794 0.18847 1.00000
  Sm2 Sm 0.00015 0.68868 0.57112 1.00000
  Sm3 Sm 0.00015 0.63501 0.89567 1.00000
  Sm4 Sm 0.49985 0.13501 0.60434 1.00000
  Sm5 Sm 0.49985 0.18869 0.92889 1.00000
  Sm6 Sm 0.49993 0.51793 0.31152 1.00000
  Sm7 Sm 0.99993 0.98206 0.81153 1.00000
  Sm8 Sm 0.99985 0.31132 0.42888 1.00000
  Sm9 Sm 0.99985 0.36499 0.10433 1.00000
  Sm10 Sm 0.50015 0.86499 0.39566 1.00000
  Sm11 Sm 0.50015 0.81131 0.07111 1.00000
  Sm12 Sm 0.50007 0.48207 0.68848 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
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