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ThZn2Ga3

Alexandria ALEX

Alex-ID: agm036639387 · 空间群: C2/m (#12)

基础信息

化学式
ThZn2Ga3
Alex-ID
agm036639387
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
343.49
ų
晶胞参数 a
8.5007
Å
晶胞参数 b
8.5007
Å
晶胞参数 c
9.9903
Å
α 角
76.23
°
β 角
103.77
°
γ 角
150.60
°

组成

元素组成(原子分数)
组成信息
化学式
ThZn2Ga3
Th
3.00 · 16.7%
Zn
6.00 · 33.3%
Ga
9.00 · 50.0%

能量与稳定性

凸包上方能量
0.0647
eV/atom
形成能
-0.2869
eV/atom
校正后总能量
-62.3652
eV
原始总能量
-62.3652
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
7.1735
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1821_spg12

分解产物

ThZn4Ga3 ThGa3

计算时间

2025-04-14 15:28:14

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: agm036639387).

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 agm036639387
data_agm036639387
_cell_length_a     8.50065
_cell_length_b     8.50065
_cell_length_c     9.99031
_cell_angle_alpha  76.22772
_cell_angle_beta   103.77228
_cell_angle_gamma  150.59945
_cell_volume       343.49348
_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 0.85471 0.14529 0.80275 1.00000
  Th2 Th 0.14529 0.85471 0.19725 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.79418 0.20582 0.43856 1.00000
  Zn2 Zn 0.20582 0.79418 0.56144 1.00000
  Zn3 Zn 0.50730 0.49270 0.26199 1.00000
  Zn4 Zn 0.49270 0.50730 0.73801 1.00000
  Zn5 Zn 0.66317 0.33683 0.96644 1.00000
  Zn6 Zn 0.33683 0.66317 0.03356 1.00000
  Ga1 Ga 0.94261 0.05739 0.13315 1.00000
  Ga2 Ga 0.05739 0.94261 0.86685 1.00000
  Ga3 Ga 0.78806 0.21194 0.17269 1.00000
  Ga4 Ga 0.21194 0.78806 0.82731 1.00000
  Ga5 Ga 0.36055 0.63945 0.31061 1.00000
  Ga6 Ga 0.63945 0.36055 0.68939 1.00000
  Ga7 Ga 0.50000 0.50000 0.00000 1.00000
  Ga8 Ga 0.63975 0.36025 0.43071 1.00000
  Ga9 Ga 0.36025 0.63975 0.56929 1.00000
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