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Tb8Er2Pu

Alexandria ALEX

Alex-ID: agm003522751 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tb8Er2Pu
Alex-ID
agm003522751
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
362.46
ų
晶胞参数 a
5.6175
Å
晶胞参数 b
10.0351
Å
晶胞参数 c
10.0351
Å
α 角
39.89
°
β 角
92.28
°
γ 角
92.28
°

组成

元素组成（原子分数）
组成信息
化学式
Tb8Er2Pu
Tb
8.00 · 72.7%
Er
2.00 · 18.2%
Pu
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.1987
eV/atom
形成能
0.1957
eV/atom
校正后总能量
-58.3637
eV
原始总能量
-58.3637
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
22.7214
总磁矩
5.8894
μB

其他信息

原型 ID

AB2C8_336_spg12

分解产物

Tb5Er4 Tb5Er Pu

计算时间

2022-03-18 09:30:02.654749

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: agm003522751).

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 agm003522751
data_agm003522751
_cell_length_a     5.61749
_cell_length_b     10.03508
_cell_length_c     10.03508
_cell_angle_alpha  39.88900
_cell_angle_beta   92.28456
_cell_angle_gamma  92.28456
_cell_volume       362.45658
_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 0.26244 0.13393 0.60322 1.00000
  Tb2 Tb 0.26244 0.60322 0.13393 1.00000
  Tb3 Tb 0.73756 0.86607 0.39678 1.00000
  Tb4 Tb 0.23834 0.54630 0.54630 1.00000
  Tb5 Tb 0.73756 0.39678 0.86607 1.00000
  Tb6 Tb 0.23741 0.18472 0.18472 1.00000
  Tb7 Tb 0.76259 0.81528 0.81528 1.00000
  Tb8 Tb 0.76166 0.45370 0.45370 1.00000
  Er1 Er 0.75085 0.28338 0.28338 1.00000
  Er2 Er 0.24915 0.71662 0.71662 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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