Tb3Er2Pu5

Alexandria ALEX

Alex-ID: agm012264261 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Tb3Er2Pu5

Alex-ID

agm012264261

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

537.85

Å³

晶胞参数 a

8.1550

晶胞参数 b

8.2373

晶胞参数 c

9.4112

α 角

106.46

β 角

75.96

γ 角

116.44

组成

元素组成（原子分数）

组成信息

化学式

Tb3Er2Pu5

6.00 · 30.0%

4.00 · 20.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.1452

eV/atom

形成能

0.1430

eV/atom

校正后总能量

-186.5044

原始总能量

-186.5044

电子结构

间接带隙

0.0000

直接带隙

0.0024

费米能级态密度

56.1171

总磁矩

9.3611

μB

其他信息

原型 ID

A2B3C5_813_spg2

分解产物

Tb5Er4 Tb5Er Pu

计算时间

2024-06-28 21:52:25.649901

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: agm012264261).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm012264261
data_agm012264261
_cell_length_a     8.15496
_cell_length_b     8.23733
_cell_length_c     9.41116
_cell_angle_alpha  106.45999
_cell_angle_beta   75.96338
_cell_angle_gamma  116.44256
_cell_volume       537.84974
_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 0.14981 0.99716 0.15244 1.00000
  Tb2 Tb 0.85019 0.00284 0.84756 1.00000
  Tb3 Tb 0.20693 0.15493 0.56694 1.00000
  Tb4 Tb 0.79307 0.84507 0.43306 1.00000
  Tb5 Tb 0.03795 0.55683 0.17350 1.00000
  Tb6 Tb 0.96205 0.44317 0.82650 1.00000
  Er1 Er 0.30363 0.33125 0.93105 1.00000
  Er2 Er 0.69637 0.66875 0.06895 1.00000
  Er3 Er 0.42297 0.88387 0.32239 1.00000
  Er4 Er 0.57703 0.11613 0.67761 1.00000
  Pu1 Pu 0.31291 0.43907 0.32130 1.00000
  Pu2 Pu 0.68709 0.56093 0.67870 1.00000
  Pu3 Pu 0.58911 0.21922 0.07253 1.00000
  Pu4 Pu 0.00664 0.66652 0.54454 1.00000
  Pu5 Pu 0.41089 0.78078 0.92747 1.00000
  Pu6 Pu 0.99336 0.33348 0.45546 1.00000
  Pu7 Pu 0.16104 0.84680 0.76627 1.00000
  Pu8 Pu 0.83896 0.15320 0.23373 1.00000
  Pu9 Pu 0.61133 0.37354 0.40868 1.00000
  Pu10 Pu 0.38867 0.62646 0.59132 1.00000

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