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LaZnO4

Alexandria ALEX

Alex-ID: agm002301547 · 空间群: I4_1/amd (#141)

基础信息

化学式
LaZnO4
Alex-ID
agm002301547
元素数
3
位点数
12
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
195.47
ų
晶胞参数 a
6.3491
Å
晶胞参数 b
6.3494
Å
晶胞参数 c
6.3399
Å
α 角
107.23
°
β 角
107.23
°
γ 角
114.18
°

组成

元素组成(原子分数)
组成信息
化学式
LaZnO4
Zn
2.00 · 16.7%
O
8.00 · 66.7%
La
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.5147
eV/atom
形成能
-1.8568
eV/atom
校正后总能量
-74.3590
eV
原始总能量
-68.7407
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
10.6350
总磁矩
6.0151
μB

其他信息

原型 ID

ABC4_19_spg141

分解产物

LaO3 ZnO

计算时间

2019-01-04 17:51:09

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: agm002301547).

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 agm002301547
data_agm002301547
_cell_length_a     6.34914
_cell_length_b     6.34943
_cell_length_c     6.33991
_cell_angle_alpha  107.22866
_cell_angle_beta   107.22754
_cell_angle_gamma  114.18044
_cell_volume       195.46958
_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
  Zn1 Zn 0.62521 0.37482 0.25002 1.00000
  Zn2 Zn 0.37479 0.62518 0.74998 1.00000
  O1 O 0.18306 0.61500 0.93163 1.00000
  O2 O 0.61503 0.18307 0.43165 1.00000
  O3 O 0.25147 0.18318 0.06869 1.00000
  O4 O 0.18318 0.25146 0.56867 1.00000
  O5 O 0.38497 0.81692 0.56835 1.00000
  O6 O 0.81693 0.38500 0.06836 1.00000
  O7 O 0.81683 0.74854 0.43134 1.00000
  O8 O 0.74854 0.81683 0.93133 1.00000
  La1 La 0.87507 0.12493 0.75001 1.00000
  La2 La 0.12493 0.87507 0.25000 1.00000
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