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Nd5Sm3S8

Alexandria ALEX

Alex-ID: agm008966095 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Nd5Sm3S8
Alex-ID
agm008966095
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
375.29
ų
晶胞参数 a
8.0991
Å
晶胞参数 b
8.0991
Å
晶胞参数 c
8.0991
Å
α 角
59.96
°
β 角
59.96
°
γ 角
59.96
°

组成

元素组成（原子分数）
组成信息
化学式
Nd5Sm3S8
Nd
5.00 · 31.3%
Sm
3.00 · 18.8%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0139
eV/atom
形成能
-2.3500
eV/atom
校正后总能量
-108.6513
eV
原始总能量
-103.3437
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.2190
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C8_29_spg166

分解产物

Nd2SmS3 NdSm4S5

计算时间

2024-04-10 23:46:50.160543

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: agm008966095).

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 agm008966095
data_agm008966095
_cell_length_a     8.09909
_cell_length_b     8.09909
_cell_length_c     8.09909
_cell_angle_alpha  59.95709
_cell_angle_beta   59.95709
_cell_angle_gamma  59.95709
_cell_volume       375.29318
_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 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.50000 0.50000 0.00000 1.00000
  Nd5 Nd 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  S1 S 0.75406 0.25000 0.25000 1.00000
  S2 S 0.25000 0.75406 0.25000 1.00000
  S3 S 0.25000 0.25000 0.75406 1.00000
  S4 S 0.75201 0.75201 0.75201 1.00000
  S5 S 0.24594 0.75000 0.75000 1.00000
  S6 S 0.75000 0.24594 0.75000 1.00000
  S7 S 0.75000 0.75000 0.24594 1.00000
  S8 S 0.24799 0.24799 0.24799 1.00000
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