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Tb2(NpRh)3

Alexandria ALEX

Alex-ID: agm009229757 · 空间群: P-1 (#2)

基础信息

化学式
Tb2(NpRh)3
Alex-ID
agm009229757
元素数
3
位点数
16
空间群
P-1 (#2)
晶系
triclinic
体积
337.22
ų
晶胞参数 a
3.5835
Å
晶胞参数 b
6.8212
Å
晶胞参数 c
17.0421
Å
α 角
96.36
°
β 角
61.08
°
γ 角
74.63
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2(NpRh)3
Tb
4.00 · 25.0%
Np
6.00 · 37.5%
Rh
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.2013
eV/atom
形成能
-0.3159
eV/atom
校正后总能量
-145.3376
eV
原始总能量
-145.3375
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
31.9976
总磁矩
6.2557
μB

其他信息

原型 ID

A2B3C3_1766_spg2

分解产物

NpRh Np TbRh

计算时间

2024-03-18 17:05:30

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: agm009229757).

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 agm009229757
data_agm009229757
_cell_length_a     3.58346
_cell_length_b     6.82125
_cell_length_c     17.04214
_cell_angle_alpha  96.35650
_cell_angle_beta   61.08131
_cell_angle_gamma  74.63434
_cell_volume       337.22251
_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 0.13983 0.72603 0.99973 1.00000
  Tb2 Tb 0.21475 0.14919 0.61420 1.00000
  Tb3 Tb 0.78525 0.85081 0.38580 1.00000
  Tb4 Tb 0.86017 0.27397 0.00027 1.00000
  Np1 Np 0.34622 0.62214 0.62913 1.00000
  Np2 Np 0.39858 0.08960 0.24594 1.00000
  Np3 Np 0.60142 0.91040 0.75406 1.00000
  Np4 Np 0.65378 0.37786 0.37087 1.00000
  Np5 Np 0.25504 0.53147 0.76939 1.00000
  Np6 Np 0.74496 0.46853 0.23061 1.00000
  Rh1 Rh 0.02296 0.77490 0.52687 1.00000
  Rh2 Rh 0.22859 0.07648 0.10082 1.00000
  Rh3 Rh 0.77141 0.92352 0.89918 1.00000
  Rh4 Rh 0.97704 0.22510 0.47313 1.00000
  Rh5 Rh 0.71698 0.30033 0.83599 1.00000
  Rh6 Rh 0.28302 0.69967 0.16401 1.00000
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