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NdY2(AgS2)3

Alexandria ALEX

Alex-ID: agm004600366 · 空间群: C2/m (#12)

基础信息

化学式
NdY2(AgS2)3
Alex-ID
agm004600366
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
294.58
ų
晶胞参数 a
4.1053
Å
晶胞参数 b
9.5699
Å
晶胞参数 c
8.0447
Å
α 角
104.91
°
β 角
104.78
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NdY2(AgS2)3
Nd
1.00 · 8.3%
Y
2.00 · 16.7%
Ag
3.00 · 25.0%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0328
eV/atom
形成能
-1.6228
eV/atom
校正后总能量
-70.4906
eV
原始总能量
-66.5099
eV

电子结构

间接带隙
2.1708
eV
直接带隙
2.2625
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_166_spg12

分解产物

Nd10S19 Ag2S YAgS2 Ag

计算时间

2022-06-30 05:05:33.680282

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: agm004600366).

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 agm004600366
data_agm004600366
_cell_length_a     4.10525
_cell_length_b     9.56995
_cell_length_c     8.04466
_cell_angle_alpha  104.90635
_cell_angle_beta   104.78271
_cell_angle_gamma  90.00000
_cell_volume       294.57640
_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 0.00000 0.00000 1.00000
  Y1 Y 0.83365 0.66346 0.66731 1.00000
  Y2 Y 0.16635 0.33654 0.33269 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.82773 0.05854 0.65547 1.00000
  Ag3 Ag 0.17227 0.94146 0.34453 1.00000
  S1 S 0.31323 0.85476 0.62647 1.00000
  S2 S 0.65713 0.51976 0.31426 1.00000
  S3 S 0.68677 0.14524 0.37353 1.00000
  S4 S 0.98906 0.20012 0.97813 1.00000
  S5 S 0.01094 0.79988 0.02187 1.00000
  S6 S 0.34287 0.48024 0.68574 1.00000
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