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TbY3

Alexandria ALEX

Alex-ID: agm008024110 · 空间群: Pnma (#62)

基础信息

化学式
TbY3
Alex-ID
agm008024110
元素数
2
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
514.51
ų
晶胞参数 a
6.2051
Å
晶胞参数 b
7.1771
Å
晶胞参数 c
11.5531
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
TbY3
Tb
4.00 · 25.0%
Y
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0113
eV/atom
形成能
0.0071
eV/atom
校正后总能量
-95.9730
eV
原始总能量
-95.9730
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
24.5883
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_15_spg62

分解产物

Tb2Y7 Tb5Y

计算时间

2025-01-22 03:26:29

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: agm008024110).

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 agm008024110
data_agm008024110
_cell_length_a     6.20512
_cell_length_b     7.17708
_cell_length_c     11.55309
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       514.51216
_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 0.91608 0.37472 0.25000 1.00000
  Tb2 Tb 0.58392 0.87472 0.75000 1.00000
  Tb3 Tb 0.41608 0.12528 0.25000 1.00000
  Tb4 Tb 0.08392 0.62528 0.75000 1.00000
  Y1 Y 0.08276 0.12514 0.75000 1.00000
  Y2 Y 0.75086 0.62482 0.50034 1.00000
  Y3 Y 0.75086 0.62482 0.99966 1.00000
  Y4 Y 0.74914 0.12482 0.00034 1.00000
  Y5 Y 0.74914 0.12482 0.49966 1.00000
  Y6 Y 0.41724 0.62514 0.25000 1.00000
  Y7 Y 0.58276 0.37486 0.75000 1.00000
  Y8 Y 0.25086 0.87518 0.50034 1.00000
  Y9 Y 0.25086 0.87518 0.99966 1.00000
  Y10 Y 0.24914 0.37518 0.00034 1.00000
  Y11 Y 0.24914 0.37518 0.49966 1.00000
  Y12 Y 0.91724 0.87486 0.25000 1.00000
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