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Nd4YS7

Alexandria ALEX

Alex-ID: agm064072525 · 空间群: C2/m (#12)

基础信息

化学式
Nd4YS7
Alex-ID
agm064072525
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
300.64
ų
晶胞参数 a
6.8941
Å
晶胞参数 b
6.8941
Å
晶胞参数 c
11.9235
Å
α 角
76.05
°
β 角
76.05
°
γ 角
33.24
°

组成

元素组成(原子分数)
组成信息
化学式
Nd4YS7
Nd
4.00 · 33.3%
Y
1.00 · 8.3%
S
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0074
eV/atom
形成能
-2.4480
eV/atom
校正后总能量
-83.8204
eV
原始总能量
-79.1762
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
1.6474
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C7_25_spg8

分解产物

Nd6YS8 Nd4(YS2)11 Nd2S3

计算时间

2024-11-13 19:44:51.473889

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: agm064072525).

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 agm064072525
data_agm064072525
_cell_length_a     6.89412
_cell_length_b     6.89412
_cell_length_c     11.92355
_cell_angle_alpha  76.05116
_cell_angle_beta   76.05116
_cell_angle_gamma  33.23875
_cell_volume       300.64204
_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 0.88813 0.88813 0.91863 1.00000
  Nd2 Nd 0.11187 0.11187 0.08137 1.00000
  Nd3 Nd 0.69909 0.69909 0.68732 1.00000
  Nd4 Nd 0.30091 0.30091 0.31268 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  S1 S 0.74277 0.74277 0.14934 1.00000
  S2 S 0.25723 0.25723 0.85066 1.00000
  S3 S 0.34574 0.34574 0.54900 1.00000
  S4 S 0.65426 0.65426 0.45100 1.00000
  S5 S 0.04036 0.04036 0.70986 1.00000
  S6 S 0.95964 0.95964 0.29014 1.00000
  S7 S 0.50000 0.50000 0.00000 1.00000
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