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Y8Tl2Rh

Alexandria ALEX

Alex-ID: agm003528086 · 空间群: C2/m (#12)

基础信息

化学式
Y8Tl2Rh
Alex-ID
agm003528086
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
314.41
ų
晶胞参数 a
5.2354
Å
晶胞参数 b
6.7687
Å
晶胞参数 c
9.8627
Å
α 角
110.29
°
β 角
105.39
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y8Tl2Rh
Y
8.00 · 72.7%
Tl
2.00 · 18.2%
Rh
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0728
eV/atom
形成能
-0.2919
eV/atom
校正后总能量
-66.9996
eV
原始总能量
-66.9996
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
10.2938
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_259_spg8

分解产物

Y4TlRh Y5Tl3 Y

计算时间

2022-03-18 14:50:32.146938

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: agm003528086).

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 agm003528086
data_agm003528086
_cell_length_a     5.23541
_cell_length_b     6.76866
_cell_length_c     9.86269
_cell_angle_alpha  110.29169
_cell_angle_beta   105.39160
_cell_angle_gamma  90.00000
_cell_volume       314.41211
_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 0.41009 0.56059 0.82018 1.00000
  Y2 Y 0.64893 0.98692 0.29787 1.00000
  Y3 Y 0.79126 0.67614 0.58252 1.00000
  Y4 Y 0.98119 0.21048 0.96238 1.00000
  Y5 Y 0.20874 0.32386 0.41748 1.00000
  Y6 Y 0.35107 0.01308 0.70213 1.00000
  Y7 Y 0.58991 0.43941 0.17982 1.00000
  Y8 Y 0.01881 0.78952 0.03762 1.00000
  Tl1 Tl 0.82533 0.26273 0.65066 1.00000
  Tl2 Tl 0.17467 0.73727 0.34934 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
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