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Li2Ac3InO8

Alexandria ALEX

Alex-ID: agm004668564 · 空间群: P-3m1 (#164)

基础信息

化学式
Li2Ac3InO8
Alex-ID
agm004668564
元素数
4
位点数
14
空间群
P-3m1 (#164)
晶系
trigonal
体积
203.14
ų
晶胞参数 a
5.6774
Å
晶胞参数 b
5.6774
Å
晶胞参数 c
7.2770
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Ac3InO8
Li
2.00 · 14.3%
Ac
3.00 · 21.4%
In
1.00 · 7.1%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.2804
eV/atom
形成能
-2.6235
eV/atom
校正后总能量
-95.3171
eV
原始总能量
-89.6988
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0144
eV
费米能级态密度
8.9485
总磁矩
2.0792
μB

其他信息

原型 ID

AB2C3D8_188_spg164

分解产物

AcO2 LiInO2 Li2O Ac2O3

计算时间

2022-06-23 09:50:36.013567

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: agm004668564).

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 agm004668564
data_agm004668564
_cell_length_a     5.67745
_cell_length_b     5.67745
_cell_length_c     7.27702
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       203.13770
_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 0.33333 0.66667 0.19049 1.00000
  Li2 Li 0.66667 0.33333 0.80951 1.00000
  Ac1 Ac 0.33333 0.66667 0.64254 1.00000
  Ac2 Ac 0.66667 0.33333 0.35746 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  O1 O 0.33333 0.66667 0.94417 1.00000
  O2 O 0.66667 0.33333 0.05583 1.00000
  O3 O 0.16658 0.83342 0.31566 1.00000
  O4 O 0.83342 0.16658 0.68434 1.00000
  O5 O 0.16658 0.33316 0.31566 1.00000
  O6 O 0.83342 0.66684 0.68434 1.00000
  O7 O 0.66684 0.83342 0.31566 1.00000
  O8 O 0.33316 0.16658 0.68434 1.00000
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