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TbPu4P5

Alexandria ALEX

Alex-ID: agm006106960 · 空间群: Immm (#71)

基础信息

化学式
TbPu4P5
Alex-ID
agm006106960
元素数
3
位点数
10
空间群
Immm (#71)
晶系
orthorhombic
体积
225.24
ų
晶胞参数 a
4.0022
Å
晶胞参数 b
5.6420
Å
晶胞参数 c
10.5574
Å
α 角
105.50
°
β 角
100.93
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TbPu4P5
Tb
1.00 · 10.0%
Pu
4.00 · 40.0%
P
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0367
eV/atom
形成能
-1.2075
eV/atom
校正后总能量
-101.0844
eV
原始总能量
-101.0844
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
38.3539
总磁矩
-0.0012
μB

其他信息

原型 ID

AB4C5_34_spg71

分解产物

TbPu5P6 TbPu2P3

计算时间

2023-10-17 22:13:55

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: agm006106960).

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 agm006106960
data_agm006106960
_cell_length_a     4.00225
_cell_length_b     5.64201
_cell_length_c     10.55737
_cell_angle_alpha  105.49813
_cell_angle_beta   100.92638
_cell_angle_gamma  90.00000
_cell_volume       225.23656
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.40133 0.40133 0.80266 1.00000
  Pu2 Pu 0.79941 0.79941 0.59882 1.00000
  Pu3 Pu 0.20059 0.20059 0.40118 1.00000
  Pu4 Pu 0.59867 0.59867 0.19734 1.00000
  P1 P 0.60214 0.10214 0.20427 1.00000
  P2 P 0.80032 0.30032 0.60063 1.00000
  P3 P 0.19968 0.69968 0.39937 1.00000
  P4 P 0.00000 0.50000 0.00000 1.00000
  P5 P 0.39786 0.89786 0.79573 1.00000
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