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Tb7Y12In

Alexandria ALEX

Alex-ID: agm003702017 · 空间群: R-3m (#166)

基础信息

化学式
Tb7Y12In
Alex-ID
agm003702017
元素数
3
位点数
20
空间群
R-3m (#166)
晶系
trigonal
体积
636.28
ų
晶胞参数 a
8.7418
Å
晶胞参数 b
8.7418
Å
晶胞参数 c
8.7418
Å
α 角
99.61
°
β 角
99.61
°
γ 角
99.61
°

组成

元素组成(原子分数)
组成信息
化学式
Tb7Y12In
Tb
7.00 · 35.0%
Y
12.00 · 60.0%
In
1.00 · 5.0%

能量与稳定性

凸包上方能量
0.1370
eV/atom
形成能
0.0756
eV/atom
校正后总能量
-111.2409
eV
原始总能量
-111.2409
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
39.9020
总磁矩
0.0087
μB

其他信息

原型 ID

AB7C12_24_spg148

分解产物

Tb2Y7 Tb5Y Y2In

计算时间

2022-04-13 23:56:09.846261

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: agm003702017).

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 agm003702017
data_agm003702017
_cell_length_a     8.74179
_cell_length_b     8.74179
_cell_length_c     8.74179
_cell_angle_alpha  99.60503
_cell_angle_beta   99.60503
_cell_angle_gamma  99.60503
_cell_volume       636.28147
_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 0.85560 0.58633 0.85603 1.00000
  Tb2 Tb 0.41367 0.14397 0.14440 1.00000
  Tb3 Tb 0.14397 0.14440 0.41367 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Tb5 Tb 0.85603 0.85560 0.58633 1.00000
  Tb6 Tb 0.58633 0.85603 0.85560 1.00000
  Tb7 Tb 0.14440 0.41367 0.14397 1.00000
  Y1 Y 0.99985 0.25526 0.74476 1.00000
  Y2 Y 0.74474 0.25524 0.00015 1.00000
  Y3 Y 0.59867 0.16609 0.59851 1.00000
  Y4 Y 0.83391 0.40149 0.40133 1.00000
  Y5 Y 0.25524 0.00015 0.74474 1.00000
  Y6 Y 0.40149 0.40133 0.83391 1.00000
  Y7 Y 0.59851 0.59867 0.16609 1.00000
  Y8 Y 0.74476 0.99985 0.25526 1.00000
  Y9 Y 0.16609 0.59851 0.59867 1.00000
  Y10 Y 0.40133 0.83391 0.40149 1.00000
  Y11 Y 0.25526 0.74476 0.99985 1.00000
  Y12 Y 0.00015 0.74474 0.25524 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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