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LiTaIrO6

Alexandria ALEX

Alex-ID: agm005079732 · 空间群: P4_2nm (#102)

基础信息

化学式
LiTaIrO6
Alex-ID
agm005079732
元素数
4
位点数
18
空间群
P4_2nm (#102)
晶系
tetragonal
体积
206.84
ų
晶胞参数 a
4.7709
Å
晶胞参数 b
4.7709
Å
晶胞参数 c
9.0872
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
LiTaIrO6
Li
2.00 · 11.1%
Ta
2.00 · 11.1%
Ir
2.00 · 11.1%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0918
eV/atom
形成能
-2.1391
eV/atom
校正后总能量
-143.2581
eV
原始总能量
-134.8306
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0063
eV
费米能级态密度
11.0154
总磁矩
2.0374
μB

其他信息

原型 ID

ABCD6_13_spg102

分解产物

LiTa3O8 Li(IrO3)2 LiTaO3 LiO8

计算时间

2022-08-09 02:30:27.227062

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: agm005079732).

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 agm005079732
data_agm005079732
_cell_length_a     4.77087
_cell_length_b     4.77087
_cell_length_c     9.08721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.83574
_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 0.50000 0.50000 0.50271 1.00000
  Li2 Li 0.00000 0.00000 0.00271 1.00000
  Ta1 Ta 0.50000 0.50000 0.17147 1.00000
  Ta2 Ta 0.00000 0.00000 0.67147 1.00000
  Ir1 Ir 0.50000 0.50000 0.83044 1.00000
  Ir2 Ir 0.00000 0.00000 0.33044 1.00000
  O1 O 0.18537 0.81463 0.49520 1.00000
  O2 O 0.81463 0.18537 0.49520 1.00000
  O3 O 0.31463 0.31463 0.99520 1.00000
  O4 O 0.68537 0.68537 0.99520 1.00000
  O5 O 0.20627 0.79373 0.18298 1.00000
  O6 O 0.79373 0.20627 0.18298 1.00000
  O7 O 0.29373 0.29373 0.68298 1.00000
  O8 O 0.70627 0.70627 0.68298 1.00000
  O9 O 0.78603 0.21397 0.81951 1.00000
  O10 O 0.21397 0.78603 0.81951 1.00000
  O11 O 0.71397 0.71397 0.31951 1.00000
  O12 O 0.28603 0.28603 0.31951 1.00000
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