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YTlCd

Alexandria ALEX

Alex-ID: agm003152016 · 空间群: Imm2 (#44)

基础信息

化学式
YTlCd
Alex-ID
agm003152016
元素数
3
位点数
6
空间群
Imm2 (#44)
晶系
orthorhombic
体积
155.52
ų
晶胞参数 a
4.9455
Å
晶胞参数 b
6.1697
Å
晶胞参数 c
6.1676
Å
α 角
107.77
°
β 角
113.67
°
γ 角
66.33
°

组成

元素组成(原子分数)
组成信息
化学式
YTlCd
Y
2.00 · 33.3%
Tl
2.00 · 33.3%
Cd
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0398
eV/atom
形成能
-0.2813
eV/atom
校正后总能量
-21.1936
eV
原始总能量
-21.1936
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1995
eV
费米能级态密度
3.4963
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_75_spg12

分解产物

YTlCd

计算时间

2015-04-23 16:40:06

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: agm003152016).

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 agm003152016
data_agm003152016
_cell_length_a     4.94549
_cell_length_b     6.16974
_cell_length_c     6.16764
_cell_angle_alpha  107.77140
_cell_angle_beta   113.67047
_cell_angle_gamma  66.33477
_cell_volume       155.51685
_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 0.87748 0.71168 0.56882 1.00000
  Y2 Y 0.88504 0.20403 0.07671 1.00000
  Tl1 Tl 0.54818 0.27277 0.47165 1.00000
  Tl2 Tl 0.54748 0.80572 0.00314 1.00000
  Cd1 Cd 0.21283 0.16437 0.69234 1.00000
  Cd2 Cd 0.21341 0.59032 0.11940 1.00000
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