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TbEr(PuSe2)2

Alexandria ALEX

Alex-ID: agm034807057 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
TbEr(PuSe2)2
Alex-ID
agm034807057
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
391.11
ų
晶胞参数 a
8.2087
Å
晶胞参数 b
8.2087
Å
晶胞参数 c
8.2087
Å
α 角
120.02
°
β 角
119.98
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TbEr(PuSe2)2
Tb
2.00 · 12.5%
Er
2.00 · 12.5%
Pu
4.00 · 25.0%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0044
eV/atom
形成能
-1.6602
eV/atom
校正后总能量
-130.2056
eV
原始总能量
-130.2056
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0064
eV
费米能级态密度
31.6020
总磁矩
-23.5700
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

Er2PuSe3 Tb2Pu3Se5

计算时间

2024-11-29 10:51:08.805204

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: agm034807057).

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 agm034807057
data_agm034807057
_cell_length_a     8.20867
_cell_length_b     8.20867
_cell_length_c     8.20867
_cell_angle_alpha  120.01829
_cell_angle_beta   119.98173
_cell_angle_gamma  89.99998
_cell_volume       391.11410
_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
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Pu4 Pu 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.74538 0.75113 0.99425 1.00000
  Se2 Se 0.25689 0.75113 0.50575 1.00000
  Se3 Se 0.74311 0.24887 0.49425 1.00000
  Se4 Se 0.25462 0.24887 0.00575 1.00000
  Se5 Se 0.74715 0.24494 0.99780 1.00000
  Se6 Se 0.74715 0.74935 0.50220 1.00000
  Se7 Se 0.25285 0.25065 0.49780 1.00000
  Se8 Se 0.25285 0.75506 0.00220 1.00000
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