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SrTb2PuSe4

Alexandria ALEX

Alex-ID: agm004859634 · 空间群: P2/m (#10)

基础信息

化学式
SrTb2PuSe4
Alex-ID
agm004859634
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
207.71
ų
晶胞参数 a
4.1650
Å
晶胞参数 b
7.2840
Å
晶胞参数 c
7.2523
Å
α 角
70.75
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SrTb2PuSe4
Sr
1.00 · 12.5%
Tb
2.00 · 25.0%
Pu
1.00 · 12.5%
Se
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0423
eV/atom
形成能
-1.7624
eV/atom
校正后总能量
-53.3473
eV
原始总能量
-53.3473
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0024
eV
费米能级态密度
11.5731
总磁矩
-6.0443
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Tb2PuSe3 SrSe

计算时间

2022-07-20 18:38:39.830847

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: agm004859634).

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 agm004859634
data_agm004859634
_cell_length_a     4.16501
_cell_length_b     7.28395
_cell_length_c     7.25227
_cell_angle_alpha  70.74522
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       207.71002
_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
  Sr1 Sr 0.00000 0.49999 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 1.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 1.00000 1.00000
  Se1 Se 0.00000 0.75861 0.75216 1.00000
  Se2 Se 1.00000 0.24139 0.24783 1.00000
  Se3 Se 0.50000 0.76382 0.24103 1.00000
  Se4 Se 0.50000 0.23619 0.75897 1.00000
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