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Y3TmCd

Alexandria ALEX

Alex-ID: agm005774701 · 空间群: C2/m (#12)

基础信息

化学式
Y3TmCd
Alex-ID
agm005774701
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
296.17
ų
晶胞参数 a
3.6475
Å
晶胞参数 b
5.4797
Å
晶胞参数 c
14.9317
Å
α 角
89.12
°
β 角
97.02
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y3TmCd
Y
6.00 · 60.0%
Tm
2.00 · 20.0%
Cd
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0087
eV/atom
形成能
-0.1394
eV/atom
校正后总能量
-50.9624
eV
原始总能量
-50.9624
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0685
eV
费米能级态密度
13.1414
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_6235_spg63

分解产物

Y5Tm Y2Cd YTm2

计算时间

2023-07-06 05:13:48.469528

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: agm005774701).

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 agm005774701
data_agm005774701
_cell_length_a     3.64751
_cell_length_b     5.47965
_cell_length_c     14.93170
_cell_angle_alpha  89.12011
_cell_angle_beta   97.01561
_cell_angle_gamma  90.00000
_cell_volume       296.17147
_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 0.05094 0.26984 0.10189 1.00000
  Y2 Y 0.94906 0.73016 0.89811 1.00000
  Y3 Y 0.33832 0.74303 0.67663 1.00000
  Y4 Y 0.66168 0.25697 0.32337 1.00000
  Y5 Y 0.12948 0.76024 0.25896 1.00000
  Y6 Y 0.87052 0.23976 0.74104 1.00000
  Tm1 Tm 0.73343 0.75133 0.46687 1.00000
  Tm2 Tm 0.26657 0.24867 0.53313 1.00000
  Cd1 Cd 0.53913 0.77313 0.07826 1.00000
  Cd2 Cd 0.46087 0.22687 0.92174 1.00000
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