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Tb3Y3Sc

Alexandria ALEX

Alex-ID: agm005887331 · 空间群: R-3 (#148)

基础信息

化学式
Tb3Y3Sc
Alex-ID
agm005887331
元素数
3
位点数
14
空间群
R-3 (#148)
晶系
trigonal
体积
455.82
ų
晶胞参数 a
6.1693
Å
晶胞参数 b
6.1693
Å
晶胞参数 c
14.2801
Å
α 角
77.53
°
β 角
77.53
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3Y3Sc
Tb
6.00 · 42.9%
Y
6.00 · 42.9%
Sc
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1688
eV/atom
形成能
0.1651
eV/atom
校正后总能量
-76.9240
eV
原始总能量
-76.9239
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
21.0755
总磁矩
-0.0001
μB

其他信息

原型 ID

AB3C3_698_spg148

分解产物

Tb2Y7 Tb5Y Sc

计算时间

2023-08-06 17:33:37.194670

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: agm005887331).

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 agm005887331
data_agm005887331
_cell_length_a     6.16932
_cell_length_b     6.16932
_cell_length_c     14.28011
_cell_angle_alpha  77.52519
_cell_angle_beta   77.52508
_cell_angle_gamma  59.99993
_cell_volume       455.81518
_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 0.19918 0.86789 0.39581 1.00000
  Tb2 Tb 0.53712 0.19918 0.39581 1.00000
  Tb3 Tb 0.86789 0.53712 0.39581 1.00000
  Tb4 Tb 0.13211 0.46288 0.60419 1.00000
  Tb5 Tb 0.46288 0.80082 0.60419 1.00000
  Tb6 Tb 0.80082 0.13211 0.60419 1.00000
  Y1 Y 0.93712 0.27117 0.18900 1.00000
  Y2 Y 0.60271 0.93712 0.18900 1.00000
  Y3 Y 0.27117 0.60271 0.18901 1.00000
  Y4 Y 0.72883 0.39729 0.81099 1.00000
  Y5 Y 0.39729 0.06288 0.81100 1.00000
  Y6 Y 0.06288 0.72883 0.81100 1.00000
  Sc1 Sc 0.66668 0.66668 0.99996 1.00000
  Sc2 Sc 0.33332 0.33332 0.00004 1.00000
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