导航

HEAS Data Platform · 材料科学计算数据库

Tb2Zn2CdRh5

Alexandria ALEX

Alex-ID: agm005136502 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Tb2Zn2CdRh5
Alex-ID
agm005136502
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
346.51
ų
晶胞参数 a
3.7341
Å
晶胞参数 b
9.6331
Å
晶胞参数 c
9.6331
Å
α 角
90.00
°
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
Tb2Zn2CdRh5
Tb
4.00 · 20.0%
Zn
4.00 · 20.0%
Cd
2.00 · 10.0%
Rh
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0585
eV/atom
形成能
-0.5226
eV/atom
校正后总能量
-109.4562
eV
原始总能量
-109.4562
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
10.7695
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

TbZnRh2 TbCdRh2 TbRh2 Zn4Rh3

计算时间

2022-07-15 06:36:33.294183

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: agm005136502).

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 agm005136502
data_agm005136502
_cell_length_a     3.73408
_cell_length_b     9.63308
_cell_length_c     9.63308
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       346.50881
_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 0.67560 0.17560 1.00000
  Tb2 Tb 0.00000 0.32440 0.82440 1.00000
  Tb3 Tb 0.00000 0.17560 0.32440 1.00000
  Tb4 Tb 0.00000 0.82440 0.67560 1.00000
  Zn1 Zn 0.00000 0.12207 0.62207 1.00000
  Zn2 Zn 0.00000 0.87793 0.37793 1.00000
  Zn3 Zn 0.00000 0.62207 0.87793 1.00000
  Zn4 Zn 0.00000 0.37793 0.12207 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.20763 0.07007 1.00000
  Rh2 Rh 0.50000 0.79237 0.92993 1.00000
  Rh3 Rh 0.50000 0.07007 0.79237 1.00000
  Rh4 Rh 0.50000 0.70763 0.42993 1.00000
  Rh5 Rh 0.50000 0.92993 0.20763 1.00000
  Rh6 Rh 0.50000 0.29237 0.57007 1.00000
  Rh7 Rh 0.50000 0.57007 0.70763 1.00000
  Rh8 Rh 0.50000 0.42993 0.29237 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
获取直接链接