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Y2NpCuS5

Alexandria ALEX

Alex-ID: agm005152364 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Y2NpCuS5
Alex-ID
agm005152364
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
370.72
ų
晶胞参数 a
3.8162
Å
晶胞参数 b
8.8276
Å
晶胞参数 c
11.2711
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.48
°

组成

元素组成(原子分数)
组成信息
化学式
Y2NpCuS5
Y
4.00 · 22.2%
Np
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1176
eV/atom
形成能
-1.8567
eV/atom
校正后总能量
-134.7486
eV
原始总能量
-128.1140
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0163
eV
费米能级态密度
17.1442
总磁矩
7.9730
μB

其他信息

原型 ID

ABC2D5_211_spg36

分解产物

Np3CuS6 Y2S3 Cu

计算时间

2023-01-19 13:53:36.298831

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: agm005152364).

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 agm005152364
data_agm005152364
_cell_length_a     3.81618
_cell_length_b     8.82756
_cell_length_c     11.27107
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.48310
_cell_volume       370.71898
_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
  Y1 Y 0.88285 0.76570 0.80796 1.00000
  Y2 Y 0.10073 0.20147 0.68516 1.00000
  Y3 Y 0.11715 0.23430 0.30796 1.00000
  Y4 Y 0.89927 0.79853 0.18516 1.00000
  Np1 Np 0.80052 0.60105 0.50949 1.00000
  Np2 Np 0.19948 0.39895 0.00949 1.00000
  Cu1 Cu 0.56047 0.12093 0.95328 1.00000
  Cu2 Cu 0.43953 0.87907 0.45328 1.00000
  S1 S 0.36102 0.72204 0.00371 1.00000
  S2 S 0.67629 0.35258 0.84134 1.00000
  S3 S 0.49617 0.99235 0.77829 1.00000
  S4 S 0.29375 0.58750 0.68258 1.00000
  S5 S 0.95262 0.90525 0.56216 1.00000
  S6 S 0.63898 0.27796 0.50371 1.00000
  S7 S 0.32371 0.64742 0.34134 1.00000
  S8 S 0.50383 0.00765 0.27829 1.00000
  S9 S 0.70625 0.41250 0.18258 1.00000
  S10 S 0.04738 0.09475 0.06216 1.00000
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