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Y4GaTc

Alexandria ALEX

Alex-ID: agm005803892 · 空间群: C2/c (#15)

基础信息

化学式
Y4GaTc
Alex-ID
agm005803892
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
322.51
ų
晶胞参数 a
6.2735
Å
晶胞参数 b
7.9765
Å
晶胞参数 c
7.9765
Å
α 角
111.47
°
β 角
106.22
°
γ 角
106.22
°

组成

元素组成(原子分数)
组成信息
化学式
Y4GaTc
Y
8.00 · 66.7%
Ga
2.00 · 16.7%
Tc
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0423
eV/atom
形成能
-0.2552
eV/atom
校正后总能量
-81.5578
eV
原始总能量
-81.5578
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
13.2839
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1160_spg15

分解产物

Y3Tc Y3Ga2 YTc2

计算时间

2023-07-28 10:39:47.335200

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: agm005803892).

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 agm005803892
data_agm005803892
_cell_length_a     6.27347
_cell_length_b     7.97646
_cell_length_c     7.97647
_cell_angle_alpha  111.46993
_cell_angle_beta   106.22021
_cell_angle_gamma  106.22012
_cell_volume       322.50907
_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
  Y1 Y 0.80250 0.64226 0.77711 1.00000
  Y2 Y 0.08413 0.94429 0.29336 1.00000
  Y3 Y 0.69750 0.22289 0.35774 1.00000
  Y4 Y 0.41587 0.70664 0.05571 1.00000
  Y5 Y 0.58413 0.29336 0.94429 1.00000
  Y6 Y 0.30250 0.77711 0.64226 1.00000
  Y7 Y 0.91587 0.05571 0.70664 1.00000
  Y8 Y 0.19750 0.35774 0.22289 1.00000
  Ga1 Ga 0.75000 0.63167 0.36833 1.00000
  Ga2 Ga 0.25000 0.36833 0.63167 1.00000
  Tc1 Tc 0.25000 0.00055 0.99945 1.00000
  Tc2 Tc 0.75000 0.99945 0.00055 1.00000
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