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PrNd3(YS3)2

Alexandria ALEX

Alex-ID: agm004600518 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
PrNd3(YS3)2
Alex-ID
agm004600518
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
276.85
ų
晶胞参数 a
6.9717
Å
晶胞参数 b
6.9717
Å
晶胞参数 c
6.9848
Å
α 角
99.56
°
β 角
99.56
°
γ 角
120.14
°

组成

元素组成（原子分数）
组成信息
化学式
PrNd3(YS3)2
Pr
1.00 · 8.3%
Nd
3.00 · 25.0%
Y
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0077
eV/atom
形成能
-2.3478
eV/atom
校正后总能量
-84.9657
eV
原始总能量
-80.9849
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0295
eV
费米能级态密度
5.2255
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

NdY4S5 Nd4YS5 PrNd2S3

计算时间

2022-06-30 04:58:15.176467

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: agm004600518).

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 agm004600518
data_agm004600518
_cell_length_a     6.97174
_cell_length_b     6.97174
_cell_length_c     6.98475
_cell_angle_alpha  99.56079
_cell_angle_beta   99.56079
_cell_angle_gamma  120.14027
_cell_volume       276.84977
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.16203 0.83797 0.50000 1.00000
  Nd2 Nd 0.83797 0.16203 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.33375 0.66625 0.00000 1.00000
  Y2 Y 0.66625 0.33375 0.00000 1.00000
  S1 S 0.91924 0.57552 0.75737 1.00000
  S2 S 0.73588 0.73588 0.23862 1.00000
  S3 S 0.08076 0.42448 0.24263 1.00000
  S4 S 0.57552 0.91924 0.75737 1.00000
  S5 S 0.26412 0.26412 0.76138 1.00000
  S6 S 0.42448 0.08076 0.24263 1.00000
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