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ThBeGa3

Alexandria ALEX

Alex-ID: agm005807899 · 空间群: I4mm (#107)

基础信息

化学式
ThBeGa3
Alex-ID
agm005807899
元素数
3
位点数
5
空间群
I4mm (#107)
晶系
tetragonal
体积
90.22
ų
晶胞参数 a
4.2583
Å
晶胞参数 b
4.2582
Å
晶胞参数 c
5.8156
Å
α 角
68.52
°
β 角
68.52
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ThBeGa3
Th
1.00 · 20.0%
Be
1.00 · 20.0%
Ga
3.00 · 60.0%

能量与稳定性

凸包上方能量
0.0580
eV/atom
形成能
-0.3688
eV/atom
校正后总能量
-22.0803
eV
原始总能量
-22.0803
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
2.5994
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5317_spg42

分解产物

ThBe13 ThGa3 Ga

计算时间

2023-07-07 13:20:58.350297

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: agm005807899).

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 agm005807899
data_agm005807899
_cell_length_a     4.25834
_cell_length_b     4.25820
_cell_length_c     5.81560
_cell_angle_alpha  68.52218
_cell_angle_beta   68.52329
_cell_angle_gamma  89.99968
_cell_volume       90.21644
_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 0.39659 0.20010 0.91211 1.00000
  Be1 Be 0.02951 0.83294 0.64635 1.00000
  Ga1 Ga 0.64107 0.94455 0.42325 1.00000
  Ga2 Ga 0.14105 0.44452 0.42321 1.00000
  Ga3 Ga 0.79955 0.60307 0.10621 1.00000
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