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LiTb2Sb

Alexandria ALEX

Alex-ID: agm003636478 · 空间群: Imma (#74)

基础信息

化学式
LiTb2Sb
Alex-ID
agm003636478
元素数
3
位点数
8
空间群
Imma (#74)
晶系
orthorhombic
体积
202.91
ų
晶胞参数 a
6.8255
Å
晶胞参数 b
6.4646
Å
晶胞参数 c
6.4646
Å
α 角
66.55
°
β 角
58.14
°
γ 角
58.14
°

组成

元素组成(原子分数)
组成信息
化学式
LiTb2Sb
Li
2.00 · 25.0%
Tb
4.00 · 50.0%
Sb
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1030
eV/atom
形成能
-0.5304
eV/atom
校正后总能量
-34.8451
eV
原始总能量
-34.8451
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0676
eV
费米能级态密度
6.6034
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2_1259_spg140

分解产物

LiTbSb Tb

计算时间

2022-04-14 14:53:09.559516

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: agm003636478).

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 agm003636478
data_agm003636478
_cell_length_a     6.82554
_cell_length_b     6.46458
_cell_length_c     6.46458
_cell_angle_alpha  66.54667
_cell_angle_beta   58.13508
_cell_angle_gamma  58.13508
_cell_volume       202.91340
_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
  Li1 Li 0.75000 0.20739 0.29261 1.00000
  Li2 Li 0.25000 0.79261 0.70739 1.00000
  Tb1 Tb 0.22702 0.27298 0.77298 1.00000
  Tb2 Tb 0.27298 0.72702 0.22702 1.00000
  Tb3 Tb 0.77298 0.72702 0.22702 1.00000
  Tb4 Tb 0.72702 0.27298 0.77298 1.00000
  Sb1 Sb 0.25000 0.21156 0.28844 1.00000
  Sb2 Sb 0.75000 0.78844 0.71156 1.00000
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