Li2Ac3O6

Alexandria ALEX

Alex-ID: agm003347423 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Li2Ac3O6

Alex-ID

agm003347423

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

158.36

Å³

晶胞参数 a

3.9527

晶胞参数 b

3.9527

晶胞参数 c

10.5139

α 角

100.83

β 角

100.83

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Li2Ac3O6

2.00 · 18.2%

3.00 · 27.3%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.0837

eV/atom

形成能

-3.0927

eV/atom

校正后总能量

-79.9221

原始总能量

-75.7083

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.2917

总磁矩

1.0327

μB

其他信息

原型 ID

A2B3C6_88_spg12

分解产物

AcO2 Li2O Ac2O3

计算时间

2022-02-02 17:33:27.277680

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: agm003347423).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003347423
data_agm003347423
_cell_length_a     3.95271
_cell_length_b     3.95271
_cell_length_c     10.51392
_cell_angle_alpha  100.83465
_cell_angle_beta   100.83465
_cell_angle_gamma  90.00000
_cell_volume       158.35819
_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 0.39785 0.39784 0.79569 1.00000
  Li2 Li 0.60215 0.60216 0.20431 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.82507 0.82507 0.65013 1.00000
  Ac3 Ac 0.17493 0.17493 0.34987 1.00000
  O1 O 0.08398 0.58398 0.16796 1.00000
  O2 O 0.58398 0.08398 0.16796 1.00000
  O3 O 0.91602 0.41602 0.83204 1.00000
  O4 O 0.41602 0.91602 0.83204 1.00000
  O5 O 0.70261 0.70261 0.40522 1.00000
  O6 O 0.29739 0.29739 0.59478 1.00000

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