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Y2Th5In2

Alexandria ALEX

Alex-ID: agm009125083 · 空间群: C2/m (#12)

基础信息

化学式
Y2Th5In2
Alex-ID
agm009125083
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
274.38
ų
晶胞参数 a
9.2522
Å
晶胞参数 b
9.2522
Å
晶胞参数 c
10.1417
Å
α 角
58.19
°
β 角
58.19
°
γ 角
22.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y2Th5In2
Y
2.00 · 22.2%
Th
5.00 · 55.6%
In
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0998
eV/atom
形成能
-0.1152
eV/atom
校正后总能量
-56.6142
eV
原始总能量
-56.6142
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0326
eV
费米能级态密度
11.6233
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_220_spg12

分解产物

Th YIn

计算时间

2024-07-14 09:30:38.432505

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: agm009125083).

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 agm009125083
data_agm009125083
_cell_length_a     9.25216
_cell_length_b     9.25216
_cell_length_c     10.14168
_cell_angle_alpha  58.19029
_cell_angle_beta   58.19029
_cell_angle_gamma  22.00267
_cell_volume       274.38460
_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 0.54826 0.54826 0.65147 1.00000
  Y2 Y 0.45174 0.45174 0.34853 1.00000
  Th1 Th 0.66679 0.66679 0.01244 1.00000
  Th2 Th 0.33321 0.33321 0.98756 1.00000
  Th3 Th 0.77807 0.77807 0.32847 1.00000
  Th4 Th 0.22193 0.22193 0.67153 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
  In1 In 0.88588 0.88588 0.66607 1.00000
  In2 In 0.11412 0.11412 0.33393 1.00000
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