导航

HEAS Data Platform · 材料科学计算数据库

Sr2LiLaTaO6

Alexandria ALEX

Alex-ID: agm005291385 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Sr2LiLaTaO6
Alex-ID
agm005291385
元素数
5
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
172.60
ų
晶胞参数 a
6.3027
Å
晶胞参数 b
6.3027
Å
晶胞参数 c
6.3027
Å
α 角
122.85
°
β 角
120.23
°
γ 角
87.36
°

组成

元素组成（原子分数）
组成信息
化学式
Sr2LiLaTaO6
Sr
2.00 · 18.2%
Li
1.00 · 9.1%
La
1.00 · 9.1%
Ta
1.00 · 9.1%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.3334
eV/atom
形成能
-2.9464
eV/atom
校正后总能量
-84.2326
eV
原始总能量
-80.0188
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0467
eV
费米能级态密度
3.6213
总磁矩
0.3680
μB

其他信息

原型 ID

ABCD2E6_41_spg1

分解产物

Sr3LiTaO6 Sr3Li6Ta2O11 Sr4Ta2O9 La2O3 Ta

计算时间

2023-04-21 10:25:42.206586

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: agm005291385).

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 agm005291385
data_agm005291385
_cell_length_a     6.30273
_cell_length_b     6.30273
_cell_length_c     6.30273
_cell_angle_alpha  122.84981
_cell_angle_beta   120.23416
_cell_angle_gamma  87.36496
_cell_volume       172.59611
_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
  Sr1 Sr 0.81597 0.31597 0.50000 1.00000
  Sr2 Sr 0.18403 0.68403 0.50000 1.00000
  Li1 Li 0.50000 0.00000 0.50000 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  O1 O 0.22784 0.76306 0.99090 1.00000
  O2 O 0.77216 0.23694 0.00910 1.00000
  O3 O 0.77580 0.77580 0.00000 1.00000
  O4 O 0.22420 0.22420 0.00000 1.00000
  O5 O 0.77216 0.76306 0.53521 1.00000
  O6 O 0.22784 0.23694 0.46479 1.00000
获取直接链接