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Tb3ErPu3S8

Alexandria ALEX

Alex-ID: agm004697331 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Tb3ErPu3S8
Alex-ID
agm004697331
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
345.04
ų
晶胞参数 a
7.8712
Å
晶胞参数 b
7.8712
Å
晶胞参数 c
7.8743
Å
α 角
119.99
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb3ErPu3S8
Tb
3.00 · 20.0%
Er
1.00 · 6.7%
Pu
3.00 · 20.0%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0143
eV/atom
形成能
-2.3008
eV/atom
校正后总能量
-128.9874
eV
原始总能量
-123.6797
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
28.9671
总磁矩
16.9421
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

Tb2S3 Er2S3 Tb2Pu3S5

计算时间

2023-02-20 16:56:12.861780

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: agm004697331).

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 agm004697331
data_agm004697331
_cell_length_a     7.87120
_cell_length_b     7.87123
_cell_length_c     7.87428
_cell_angle_alpha  119.98838
_cell_angle_beta   90.00015
_cell_angle_gamma  119.99862
_cell_volume       345.03586
_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 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  S1 S 0.25017 0.50029 0.25045 1.00000
  S2 S 0.74983 0.49971 0.74955 1.00000
  S3 S 0.75378 0.50756 0.25585 1.00000
  S4 S 0.24622 0.49244 0.74415 1.00000
  S5 S 0.75379 0.00209 0.25587 1.00000
  S6 S 0.24621 0.99791 0.74413 1.00000
  S7 S 0.24828 0.00207 0.25587 1.00000
  S8 S 0.75172 0.99793 0.74413 1.00000
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