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LaTbSb

Alexandria ALEX

Alex-ID: agm005665379 · 空间群: P4/nmm (#129)

Alexandria Database API

基础信息

化学式
LaTbSb
Alex-ID
agm005665379
元素数
3
位点数
6
空间群
P4/nmm (#129)
晶系
tetragonal
体积
188.37
ų
晶胞参数 a
4.6052
Å
晶胞参数 b
4.6052
Å
晶胞参数 c
8.8818
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
LaTbSb
La
2.00 · 33.3%
Tb
2.00 · 33.3%
Sb
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0112
eV/atom
形成能
-0.8631
eV/atom
校正后总能量
-32.5429
eV
原始总能量
-32.5429
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0084
eV
费米能级态密度
6.7619
总磁矩
0.0008
μB

其他信息

原型 ID

ABC_9911_spg59

分解产物

La4Sb3 Tb5Sb3 Tb

计算时间

2023-06-18 08:53:44.631206

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: agm005665379).

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 agm005665379
data_agm005665379
_cell_length_a     4.60522
_cell_length_b     4.60522
_cell_length_c     8.88179
_cell_angle_alpha  89.99728
_cell_angle_beta   90.00272
_cell_angle_gamma  90.00015
_cell_volume       188.36518
_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
  La1 La 0.74995 0.25005 0.64727 1.00000
  La2 La 0.25005 0.74995 0.35273 1.00000
  Tb1 Tb 0.75000 0.75000 1.00000 1.00000
  Tb2 Tb 0.25000 0.25000 0.00000 1.00000
  Sb1 Sb 0.24993 0.75007 0.73226 1.00000
  Sb2 Sb 0.75007 0.24993 0.26774 1.00000
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