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ThZnGa2Cu

Alexandria ALEX

Alex-ID: agm045220965 · 空间群: Imm2 (#44)

基础信息

化学式
ThZnGa2Cu
Alex-ID
agm045220965
元素数
4
位点数
5
空间群
Imm2 (#44)
晶系
orthorhombic
体积
93.27
ų
晶胞参数 a
6.0286
Å
晶胞参数 b
6.0286
Å
晶胞参数 c
4.2280
Å
α 角
69.47
°
β 角
110.53
°
γ 角
139.12
°

组成

元素组成(原子分数)
组成信息
化学式
ThZnGa2Cu
Th
1.00 · 20.0%
Zn
1.00 · 20.0%
Ga
2.00 · 40.0%
Cu
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0082
eV/atom
形成能
-0.4240
eV/atom
校正后总能量
-21.0390
eV
原始总能量
-21.0390
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.5296
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_2195_spg2

分解产物

ThZnGa2Cu

计算时间

2025-01-14 11:57:22

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: agm045220965).

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 agm045220965
data_agm045220965
_cell_length_a     6.02857
_cell_length_b     6.02857
_cell_length_c     4.22803
_cell_angle_alpha  69.47476
_cell_angle_beta   110.52524
_cell_angle_gamma  139.11614
_cell_volume       93.26973
_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
  Th1 Th 0.55328 0.44672 0.55349 1.00000
  Zn1 Zn 0.30294 0.69706 0.80312 1.00000
  Ga1 Ga 0.79992 0.20008 0.30010 1.00000
  Ga2 Ga 0.95151 0.04849 0.95170 1.00000
  Cu1 Cu 0.17927 0.82073 0.17943 1.00000
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