Tb2NdS3

Alexandria ALEX

Alex-ID: agm033444774 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Tb2NdS3

Alex-ID

agm033444774

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

532.86

Å³

晶胞参数 a

13.1172

晶胞参数 b

12.5012

晶胞参数 c

6.9043

α 角

79.36

β 角

69.49

γ 角

31.15

组成

元素组成（原子分数）

组成信息

化学式

Tb2NdS3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0092

eV/atom

形成能

-2.3457

eV/atom

校正后总能量

-161.9731

原始总能量

-154.0116

电子结构

间接带隙

0.0000

直接带隙

0.0024

费米能级态密度

12.0213

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

TbNd4S5 Tb4NdS5

计算时间

2025-02-13 09:18:38

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: agm033444774).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm033444774
data_agm033444774
_cell_length_a     13.11720
_cell_length_b     12.50117
_cell_length_c     6.90429
_cell_angle_alpha  79.35502
_cell_angle_beta   69.49397
_cell_angle_gamma  31.15101
_cell_volume       532.85995
_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
  Tb1 Tb 0.00140 0.00140 0.49860 1.00000
  Tb2 Tb 0.41491 0.41491 0.58509 1.00000
  Tb3 Tb 0.83509 0.83509 0.66491 1.00000
  Tb4 Tb 0.24860 0.24860 0.75140 1.00000
  Tb5 Tb 0.75140 0.75140 0.24860 1.00000
  Tb6 Tb 0.66491 0.66491 0.83509 1.00000
  Tb7 Tb 0.58509 0.58509 0.41491 1.00000
  Tb8 Tb 0.49860 0.49860 0.00140 1.00000
  Nd1 Nd 0.91609 0.91609 0.08391 1.00000
  Nd2 Nd 0.33391 0.33391 0.16609 1.00000
  Nd3 Nd 0.16609 0.16609 0.33391 1.00000
  Nd4 Nd 0.08391 0.08391 0.91609 1.00000
  S1 S 0.66967 0.16767 0.82136 1.00000
  S2 S 0.16767 0.66967 0.34130 1.00000
  S3 S 0.58033 0.08233 0.42864 1.00000
  S4 S 0.08233 0.58033 0.90870 1.00000
  S5 S 0.51024 0.98976 0.98976 1.00000
  S6 S 0.98976 0.51024 0.51024 1.00000
  S7 S 0.90870 0.42864 0.08233 1.00000
  S8 S 0.42864 0.90870 0.58033 1.00000
  S9 S 0.34130 0.82136 0.16767 1.00000
  S10 S 0.82136 0.34130 0.66967 1.00000
  S11 S 0.73976 0.26024 0.26024 1.00000
  S12 S 0.26024 0.73976 0.73976 1.00000

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