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Nd3Dy(YS3)2

Alexandria ALEX

Alex-ID: agm027031012 · 空间群: C2/m (#12)

基础信息

化学式
Nd3Dy(YS3)2
Alex-ID
agm027031012
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
270.04
ų
晶胞参数 a
8.9121
Å
晶胞参数 b
8.9121
Å
晶胞参数 c
8.0325
Å
α 角
77.37
°
β 角
102.63
°
γ 角
154.26
°

组成

元素组成(原子分数)
组成信息
化学式
Nd3Dy(YS3)2
Nd
3.00 · 25.0%
Dy
1.00 · 8.3%
Y
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0048
eV/atom
形成能
-2.3458
eV/atom
校正后总能量
-84.7608
eV
原始总能量
-80.7800
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0097
eV
费米能级态密度
5.6364
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_201_spg12

分解产物

NdDy4S5 NdY4S5 Nd4YS5

计算时间

2025-02-28 21:01:09

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: agm027031012).

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 agm027031012
data_agm027031012
_cell_length_a     8.91210
_cell_length_b     8.91210
_cell_length_c     8.03247
_cell_angle_alpha  77.36971
_cell_angle_beta   102.63029
_cell_angle_gamma  154.25686
_cell_volume       270.03981
_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 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.83515 0.16485 0.66401 1.00000
  Nd3 Nd 0.16485 0.83515 0.33599 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.16800 0.83200 0.83220 1.00000
  Y2 Y 0.83200 0.16800 0.16780 1.00000
  S1 S 0.66578 0.33422 0.07410 1.00000
  S2 S 0.33217 0.66783 0.40516 1.00000
  S3 S 0.33422 0.66578 0.92590 1.00000
  S4 S 0.99508 0.00492 0.23658 1.00000
  S5 S 0.00492 0.99508 0.76342 1.00000
  S6 S 0.66783 0.33217 0.59484 1.00000
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