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TbNd2PuS4

Alexandria ALEX

Alex-ID: agm030590692 · 空间群: Imma (#74)

基础信息

化学式
TbNd2PuS4
Alex-ID
agm030590692
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
363.46
ų
晶胞参数 a
8.0103
Å
晶胞参数 b
8.0103
Å
晶胞参数 c
8.0103
Å
α 角
120.07
°
β 角
119.91
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
TbNd2PuS4
Tb
2.00 · 12.5%
Nd
4.00 · 25.0%
Pu
2.00 · 12.5%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0059
eV/atom
形成能
-2.3036
eV/atom
校正后总能量
-126.8953
eV
原始总能量
-121.5876
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0047
eV
费米能级态密度
18.2273
总磁矩
11.2569
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

Tb2Nd3PuS6 Nd2PuS3 Tb2PuS3

计算时间

2024-12-23 20:35:37

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: agm030590692).

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 agm030590692
data_agm030590692
_cell_length_a     8.01025
_cell_length_b     8.01025
_cell_length_c     8.01025
_cell_angle_alpha  120.07428
_cell_angle_beta   119.91367
_cell_angle_gamma  90.01049
_cell_volume       363.46479
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  S1 S 0.76144 0.75417 0.00727 1.00000
  S2 S 0.24689 0.75417 0.49273 1.00000
  S3 S 0.75311 0.24583 0.50727 1.00000
  S4 S 0.23856 0.24583 0.99273 1.00000
  S5 S 0.24665 0.75509 0.00844 1.00000
  S6 S 0.24665 0.23821 0.49156 1.00000
  S7 S 0.75335 0.76179 0.50844 1.00000
  S8 S 0.75335 0.24491 0.99156 1.00000
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