导航

HEAS Data Platform · 材料科学计算数据库

Tb3Y4Np

Alexandria ALEX

Alex-ID: agm012590328 · 空间群: C2/m (#12)

基础信息

化学式
Tb3Y4Np
Alex-ID
agm012590328
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
249.22
ų
晶胞参数 a
11.9911
Å
晶胞参数 b
11.9911
Å
晶胞参数 c
6.1873
Å
α 角
74.87
°
β 角
105.13
°
γ 角
163.12
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3Y4Np
Tb
3.00 · 37.5%
Y
4.00 · 50.0%
Np
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1590
eV/atom
形成能
0.1553
eV/atom
校正后总能量
-51.4478
eV
原始总能量
-51.4478
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
17.9974
总磁矩
-4.6960
μB

其他信息

原型 ID

AB3C4_215_spg10

分解产物

Tb2Y7 Tb5Y Np

计算时间

2025-07-01 14:12:01

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: agm012590328).

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 agm012590328
data_agm012590328
_cell_length_a     11.99108
_cell_length_b     11.99108
_cell_length_c     6.18734
_cell_angle_alpha  74.86994
_cell_angle_beta   105.13006
_cell_angle_gamma  163.11690
_cell_volume       249.21574
_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 0.50000 1.00000
  Tb2 Tb 0.75016 0.24984 0.25051 1.00000
  Tb3 Tb 0.24984 0.75016 0.74949 1.00000
  Y1 Y 0.37609 0.62391 0.54783 1.00000
  Y2 Y 0.62391 0.37609 0.45217 1.00000
  Y3 Y 0.12269 0.87731 0.95769 1.00000
  Y4 Y 0.87731 0.12269 0.04231 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
获取直接链接