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Tb2PrEr5Th

Alexandria ALEX

Alex-ID: agm005166964 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Tb2PrEr5Th
Alex-ID
agm005166964
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
574.94
ų
晶胞参数 a
8.7305
Å
晶胞参数 b
8.7305
Å
晶胞参数 c
9.7471
Å
α 角
116.61
°
β 角
116.61
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb2PrEr5Th
Tb
4.00 · 22.2%
Pr
2.00 · 11.1%
Er
10.00 · 55.6%
Th
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.3162
eV/atom
形成能
0.3074
eV/atom
校正后总能量
-83.0369
eV
原始总能量
-83.0369
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
22.3720
总磁矩
-0.0003
μB

其他信息

原型 ID

ABC2D5_275_spg140

分解产物

Tb2PrEr6 Tb5Pr3 Tb5Pr Er2Th

计算时间

2023-01-19 13:54:32.773923

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: agm005166964).

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 agm005166964
data_agm005166964
_cell_length_a     8.73052
_cell_length_b     8.73052
_cell_length_c     9.74713
_cell_angle_alpha  116.60588
_cell_angle_beta   116.60588
_cell_angle_gamma  90.00000
_cell_volume       574.93645
_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 0.11505 0.38495 0.00000 1.00000
  Tb2 Tb 0.61505 0.11505 0.00000 1.00000
  Tb3 Tb 0.38495 0.88495 1.00000 1.00000
  Tb4 Tb 0.88495 0.61505 0.00000 1.00000
  Pr1 Pr 0.25000 0.75000 0.50000 1.00000
  Pr2 Pr 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.92712 0.42712 0.27190 1.00000
  Er2 Er 0.65522 0.15522 0.72810 1.00000
  Er3 Er 0.07288 0.57288 0.72810 1.00000
  Er4 Er 0.15522 0.07288 0.72810 1.00000
  Er5 Er 0.57288 0.65522 0.72810 1.00000
  Er6 Er 0.84478 0.92712 0.27190 1.00000
  Er7 Er 0.42712 0.34478 0.27190 1.00000
  Er8 Er 0.34478 0.84478 0.27190 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.25000 0.25000 0.50000 1.00000
  Th2 Th 0.75000 0.75000 0.50000 1.00000
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