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TbY5Th2

Alexandria ALEX

Alex-ID: agm005917455 · 空间群: Imma (#74)

基础信息

化学式
TbY5Th2
Alex-ID
agm005917455
元素数
3
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
526.40
ų
晶胞参数 a
9.5666
Å
晶胞参数 b
9.5666
Å
晶胞参数 c
13.4172
Å
α 角
45.45
°
β 角
45.45
°
γ 角
77.31
°

组成

元素组成(原子分数)
组成信息
化学式
TbY5Th2
Tb
2.00 · 12.5%
Y
10.00 · 62.5%
Th
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.2455
eV/atom
形成能
0.2348
eV/atom
校正后总能量
-99.8285
eV
原始总能量
-99.8285
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
31.6913
总磁矩
0.0010
μB

其他信息

原型 ID

AB2C5_1130_spg74

分解产物

Tb2Y7 Y2Th Tb5Y

计算时间

2023-09-11 09:18:44

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: agm005917455).

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 agm005917455
data_agm005917455
_cell_length_a     9.56662
_cell_length_b     9.56662
_cell_length_c     13.41723
_cell_angle_alpha  45.45438
_cell_angle_beta   45.45441
_cell_angle_gamma  77.31247
_cell_volume       526.40435
_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 0.79509 0.20491 0.25000 1.00000
  Tb2 Tb 0.20491 0.79509 0.75000 1.00000
  Y1 Y 0.48554 0.51446 0.75000 1.00000
  Y2 Y 0.51446 0.48554 0.25000 1.00000
  Y3 Y 0.49973 0.99988 0.73232 1.00000
  Y4 Y 0.03065 0.96899 0.11854 1.00000
  Y5 Y 0.99988 0.49973 0.23232 1.00000
  Y6 Y 0.03101 0.96935 0.38146 1.00000
  Y7 Y 0.96899 0.03065 0.61854 1.00000
  Y8 Y 0.96935 0.03101 0.88146 1.00000
  Y9 Y 0.00012 0.50027 0.76768 1.00000
  Y10 Y 0.50027 0.00012 0.26768 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.50000 0.50000 0.50000 1.00000
  Th4 Th 0.00000 0.50000 0.50000 1.00000
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