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La2Zn5Ga

Alexandria ALEX

Alex-ID: agm005992801 · 空间群: Cmcm (#63)

基础信息

化学式
La2Zn5Ga
Alex-ID
agm005992801
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
337.38
ų
晶胞参数 a
4.5580
Å
晶胞参数 b
8.5649
Å
晶胞参数 c
8.9653
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.43
°

组成

元素组成(原子分数)
组成信息
化学式
La2Zn5Ga
La
4.00 · 25.0%
Zn
10.00 · 62.5%
Ga
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0065
eV/atom
形成能
-0.4084
eV/atom
校正后总能量
-45.0850
eV
原始总能量
-45.0850
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0476
eV
费米能级态密度
11.3462
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_146_spg63

分解产物

LaZn4 LaZnGa

计算时间

2023-09-06 06:43:59

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: agm005992801).

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 agm005992801
data_agm005992801
_cell_length_a     4.55803
_cell_length_b     8.56487
_cell_length_c     8.96526
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.43165
_cell_volume       337.37642
_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
  La1 La 0.79133 0.58267 0.75000 1.00000
  La2 La 0.20867 0.41733 0.25000 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.18395 0.36790 0.89365 1.00000
  Zn2 Zn 0.81605 0.63210 0.10635 1.00000
  Zn3 Zn 0.18395 0.36790 0.60635 1.00000
  Zn4 Zn 0.81605 0.63210 0.39365 1.00000
  Zn5 Zn 0.34991 0.69981 0.98016 1.00000
  Zn6 Zn 0.65009 0.30019 0.01984 1.00000
  Zn7 Zn 0.34991 0.69981 0.51984 1.00000
  Zn8 Zn 0.65009 0.30019 0.48016 1.00000
  Zn9 Zn 0.59341 0.18682 0.75000 1.00000
  Zn10 Zn 0.40659 0.81318 0.25000 1.00000
  Ga1 Ga 0.44046 0.88091 0.75000 1.00000
  Ga2 Ga 0.55954 0.11909 0.25000 1.00000
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