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Tb2AgPd5

Alexandria ALEX

Alex-ID: agm045018569 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
Tb2AgPd5
Alex-ID
agm045018569
元素数
3
位点数
16
空间群
Pbam (#55)
晶系
orthorhombic
体积
287.11
ų
晶胞参数 a
4.2222
Å
晶胞参数 b
5.8346
Å
晶胞参数 c
11.6546
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
Tb2AgPd5
Tb
4.00 · 25.0%
Ag
2.00 · 12.5%
Pd
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8221
eV/atom
校正后总能量
-89.3138
eV
原始总能量
-89.3138
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
2.3087
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_20_spg55

分解产物

Tb2AgPd5

计算时间

2024-09-25 00:41:51.952365

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: agm045018569).

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 agm045018569
data_agm045018569
_cell_length_a     4.22222
_cell_length_b     5.83457
_cell_length_c     11.65456
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       287.10846
_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 0.50000 0.77317 0.13138 1.00000
  Tb2 Tb 0.50000 0.22683 0.86862 1.00000
  Tb3 Tb 0.50000 0.72683 0.63138 1.00000
  Tb4 Tb 0.50000 0.27317 0.36862 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.00000 0.02145 0.24968 1.00000
  Pd4 Pd 0.00000 0.97855 0.75032 1.00000
  Pd5 Pd 0.00000 0.47855 0.74968 1.00000
  Pd6 Pd 0.00000 0.52145 0.25032 1.00000
  Pd7 Pd 0.50000 0.76604 0.37845 1.00000
  Pd8 Pd 0.50000 0.23396 0.62155 1.00000
  Pd9 Pd 0.50000 0.73396 0.87845 1.00000
  Pd10 Pd 0.50000 0.26604 0.12155 1.00000
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