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Nd3YS4

Alexandria ALEX

Alex-ID: agm077979759 · 空间群: C2/m (#12)

基础信息

化学式
Nd3YS4
Alex-ID
agm077979759
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
185.30
ų
晶胞参数 a
6.9769
Å
晶胞参数 b
6.9769
Å
晶胞参数 c
7.0502
Å
α 角
79.75
°
β 角
100.25
°
γ 角
146.67
°

组成

元素组成(原子分数)
组成信息
化学式
Nd3YS4
Nd
3.00 · 37.5%
Y
1.00 · 12.5%
S
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0060
eV/atom
形成能
-2.3513
eV/atom
校正后总能量
-56.1004
eV
原始总能量
-53.4466
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0777
eV
费米能级态密度
3.1798
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_54_spg1

分解产物

Nd4YS5 NdY4S5

计算时间

2025-01-10 08:10:57

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: agm077979759).

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 agm077979759
data_agm077979759
_cell_length_a     6.97691
_cell_length_b     6.97691
_cell_length_c     7.05017
_cell_angle_alpha  79.74938
_cell_angle_beta   100.25062
_cell_angle_gamma  146.66772
_cell_volume       185.29502
_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 0.74610 0.25390 0.24625 1.00000
  Nd2 Nd 0.25390 0.74610 0.75375 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  S1 S 0.62293 0.37707 0.86446 1.00000
  S2 S 0.37707 0.62293 0.13554 1.00000
  S3 S 0.12028 0.87972 0.38311 1.00000
  S4 S 0.87972 0.12028 0.61689 1.00000
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