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LiAc2ZnO5

Alexandria ALEX

Alex-ID: agm005145387 · 空间群: Cmc2_1 (#36)

基础信息

化学式
LiAc2ZnO5
Alex-ID
agm005145387
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
249.72
ų
晶胞参数 a
3.6216
Å
晶胞参数 b
7.3568
Å
晶胞参数 c
9.6701
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.25
°

组成

元素组成(原子分数)
组成信息
化学式
LiAc2ZnO5
Li
2.00 · 11.1%
Ac
4.00 · 22.2%
Zn
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1276
eV/atom
形成能
-2.7695
eV/atom
校正后总能量
-122.2501
eV
原始总能量
-115.2272
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0815
eV
费米能级态密度
11.5035
总磁矩
2.0507
μB

其他信息

原型 ID

ABC2D5_200_spg36

分解产物

Li10Zn4O9 AcO2 Ac2O3 ZnO

计算时间

2023-01-09 15:10:57.497822

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: agm005145387).

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 agm005145387
data_agm005145387
_cell_length_a     3.62159
_cell_length_b     7.35680
_cell_length_c     9.67013
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.24915
_cell_volume       249.71763
_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 0.78120 0.56241 0.50059 1.00000
  Li2 Li 0.21880 0.43759 0.00059 1.00000
  Ac1 Ac 0.87973 0.75947 0.80738 1.00000
  Ac2 Ac 0.12935 0.25870 0.68685 1.00000
  Ac3 Ac 0.12027 0.24053 0.30738 1.00000
  Ac4 Ac 0.87065 0.74130 0.18685 1.00000
  Zn1 Zn 0.57926 0.15851 0.98707 1.00000
  Zn2 Zn 0.42074 0.84149 0.48707 1.00000
  O1 O 0.35161 0.70322 0.00295 1.00000
  O2 O 0.69823 0.39647 0.85306 1.00000
  O3 O 0.51280 0.02560 0.79339 1.00000
  O4 O 0.31228 0.62456 0.64654 1.00000
  O5 O 0.96386 0.92772 0.54613 1.00000
  O6 O 0.64839 0.29678 0.50295 1.00000
  O7 O 0.30177 0.60353 0.35306 1.00000
  O8 O 0.48720 0.97440 0.29339 1.00000
  O9 O 0.68772 0.37544 0.14654 1.00000
  O10 O 0.03614 0.07228 0.04613 1.00000
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