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Li3LaSb2

Alexandria ALEX

Alex-ID: agm005671402 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Li3LaSb2
Alex-ID
agm005671402
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
280.30
ų
晶胞参数 a
4.4762
Å
晶胞参数 b
9.1457
Å
晶胞参数 c
8.6526
Å
α 角
55.64
°
β 角
75.01
°
γ 角
75.83
°

组成

元素组成（原子分数）
组成信息
化学式
Li3LaSb2
Li
6.00 · 50.0%
La
2.00 · 16.7%
Sb
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1004
eV/atom
形成能
-0.7813
eV/atom
校正后总能量
-47.2031
eV
原始总能量
-47.2031
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1978
eV
费米能级态密度
1.9832
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_897_spg12

分解产物

Li3LaSb2

计算时间

2023-08-22 12:01:04.744429

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: agm005671402).

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 agm005671402
data_agm005671402
_cell_length_a     4.47624
_cell_length_b     9.14574
_cell_length_c     8.65262
_cell_angle_alpha  55.64380
_cell_angle_beta   75.00921
_cell_angle_gamma  75.83487
_cell_volume       280.30313
_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 0.30325 0.48406 0.90944 1.00000
  Li2 Li 0.93805 0.41366 0.71025 1.00000
  Li3 Li 0.60053 0.33844 0.46049 1.00000
  Li4 Li 0.39947 0.66156 0.53951 1.00000
  Li5 Li 0.06195 0.58634 0.28975 1.00000
  Li6 Li 0.69675 0.51594 0.09056 1.00000
  La1 La 0.86931 0.04409 0.21728 1.00000
  La2 La 0.13069 0.95591 0.78272 1.00000
  Sb1 Sb 0.47414 0.21989 0.83183 1.00000
  Sb2 Sb 0.52586 0.78011 0.16817 1.00000
  Sb3 Sb 0.78691 0.73539 0.69079 1.00000
  Sb4 Sb 0.21309 0.26461 0.30921 1.00000
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