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NdS5

Alexandria ALEX

Alex-ID: agm002312972 · 空间群: P2_1/m (#11)

基础信息

化学式
NdS5
Alex-ID
agm002312972
元素数
2
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
331.43
ų
晶胞参数 a
4.1718
Å
晶胞参数 b
7.5866
Å
晶胞参数 c
11.0049
Å
α 角
90.00
°
β 角
90.00
°
γ 角
107.91
°

组成

元素组成(原子分数)
组成信息
化学式
NdS5
S
10.00 · 83.3%
Nd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1935
eV/atom
形成能
-1.1788
eV/atom
校正后总能量
-64.9646
eV
原始总能量
-58.3300
eV

电子结构

间接带隙
0.2199
eV
直接带隙
0.2297
eV
费米能级态密度
2.1383
总磁矩
0.0000
μB

其他信息

原型 ID

AB5_88_spg63

分解产物

NdS2 NdS18

计算时间

2019-01-14 01:30:11

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: agm002312972).

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 agm002312972
data_agm002312972
_cell_length_a     4.17184
_cell_length_b     7.58662
_cell_length_c     11.00491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.91090
_cell_volume       331.42668
_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
  S1 S 0.78248 0.39250 0.75000 1.00000
  S2 S 0.21752 0.60750 0.25000 1.00000
  S3 S 0.03868 0.90941 0.84568 1.00000
  S4 S 0.96132 0.09059 0.15432 1.00000
  S5 S 0.96132 0.09059 0.34568 1.00000
  S6 S 0.03868 0.90941 0.65432 1.00000
  S7 S 0.03086 0.40694 0.56604 1.00000
  S8 S 0.96914 0.59306 0.43396 1.00000
  S9 S 0.96914 0.59306 0.06604 1.00000
  S10 S 0.03086 0.40694 0.93396 1.00000
  Nd1 Nd 0.41374 0.69179 0.75000 1.00000
  Nd2 Nd 0.58626 0.30821 0.25000 1.00000
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