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Tb12Y5Th2

Alexandria ALEX

Alex-ID: agm005648451 · 空间群: P-1 (#2)

基础信息

化学式
Tb12Y5Th2
Alex-ID
agm005648451
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
610.39
ų
晶胞参数 a
6.1914
Å
晶胞参数 b
13.8186
Å
晶胞参数 c
15.5350
Å
α 角
143.09
°
β 角
70.60
°
γ 角
126.66
°

组成

元素组成(原子分数)
组成信息
化学式
Tb12Y5Th2
Tb
12.00 · 63.2%
Y
5.00 · 26.3%
Th
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.0321
eV/atom
形成能
0.0253
eV/atom
校正后总能量
-102.2668
eV
原始总能量
-102.2668
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
27.4640
总磁矩
0.0001
μB

其他信息

原型 ID

A2B5C12_342_spg2

分解产物

TbYTh2 Y2Th Tb5Y

计算时间

2023-06-26 16:04:42.340324

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: agm005648451).

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 agm005648451
data_agm005648451
_cell_length_a     6.19138
_cell_length_b     13.81861
_cell_length_c     15.53497
_cell_angle_alpha  143.09281
_cell_angle_beta   70.60455
_cell_angle_gamma  126.66428
_cell_volume       610.38782
_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 0.05154 0.15541 0.28535 1.00000
  Tb2 Tb 0.90053 0.68948 0.92215 1.00000
  Tb3 Tb 0.16013 0.47651 0.86889 1.00000
  Tb4 Tb 0.26380 0.79083 0.44836 1.00000
  Tb5 Tb 0.52817 0.57714 0.39195 1.00000
  Tb6 Tb 0.68423 0.05376 0.76390 1.00000
  Tb7 Tb 0.31577 0.94624 0.23610 1.00000
  Tb8 Tb 0.73620 0.20917 0.55164 1.00000
  Tb9 Tb 0.47183 0.42286 0.60805 1.00000
  Tb10 Tb 0.09947 0.31052 0.07785 1.00000
  Tb11 Tb 0.83987 0.52349 0.13111 1.00000
  Tb12 Tb 0.94846 0.84459 0.71465 1.00000
  Y1 Y 0.21551 0.63681 0.66229 1.00000
  Y2 Y 0.57725 0.73683 0.18496 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.42275 0.26317 0.81504 1.00000
  Y5 Y 0.78449 0.36319 0.33771 1.00000
  Th1 Th 0.63446 0.89766 0.97474 1.00000
  Th2 Th 0.36554 0.10234 0.02526 1.00000
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