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TbPuTe3Rh

Alexandria ALEX

Alex-ID: agm047314263 · 空间群: P2_1/m (#11)

基础信息

化学式
TbPuTe3Rh
Alex-ID
agm047314263
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
346.07
ų
晶胞参数 a
4.2707
Å
晶胞参数 b
8.2608
Å
晶胞参数 c
9.9285
Å
α 角
81.11
°
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
TbPuTe3Rh
Tb
2.00 · 16.7%
Pu
2.00 · 16.7%
Te
6.00 · 50.0%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0813
eV/atom
形成能
-0.9782
eV/atom
校正后总能量
-83.2195
eV
原始总能量
-83.2195
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
28.7491
总磁矩
10.1176
μB

其他信息

原型 ID

ABCD3_45_spg11

分解产物

Pu3Te4 Tb2Te3 Te8Rh9 TbTeRh

计算时间

2024-09-25 03:47:20.473210

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: agm047314263).

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 agm047314263
data_agm047314263
_cell_length_a     4.27071
_cell_length_b     8.26081
_cell_length_c     9.92851
_cell_angle_alpha  81.11288
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       346.06793
_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 0.75000 0.14672 0.70995 1.00000
  Tb2 Tb 0.25000 0.85328 0.29005 1.00000
  Pu1 Pu 0.75000 0.65690 0.83257 1.00000
  Pu2 Pu 0.25000 0.34310 0.16743 1.00000
  Te1 Te 0.25000 0.91261 0.86066 1.00000
  Te2 Te 0.75000 0.08739 0.13934 1.00000
  Te3 Te 0.75000 0.75145 0.52453 1.00000
  Te4 Te 0.25000 0.24855 0.47547 1.00000
  Te5 Te 0.25000 0.38311 0.83925 1.00000
  Te6 Te 0.75000 0.61689 0.16075 1.00000
  Rh1 Rh 0.75000 0.08185 0.41923 1.00000
  Rh2 Rh 0.25000 0.91815 0.58077 1.00000
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