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YCd4In

Alexandria ALEX

Alex-ID: agm005779872 · 空间群: P2_1/m (#11)

基础信息

化学式
YCd4In
Alex-ID
agm005779872
元素数
3
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
288.94
ų
晶胞参数 a
4.9894
Å
晶胞参数 b
6.4635
Å
晶胞参数 c
9.5685
Å
α 角
69.45
°
β 角
90.00
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
YCd4In
Y
2.00 · 16.7%
Cd
8.00 · 66.7%
In
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0292
eV/atom
形成能
-0.2024
eV/atom
校正后总能量
-28.2829
eV
原始总能量
-28.2829
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0956
eV
费米能级态密度
7.7710
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1175_spg13

分解产物

YCdIn2 Y11Cd45 Cd

计算时间

2023-08-05 05:18:41.983427

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: agm005779872).

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 agm005779872
data_agm005779872
_cell_length_a     4.98943
_cell_length_b     6.46351
_cell_length_c     9.56847
_cell_angle_alpha  69.44777
_cell_angle_beta   89.99830
_cell_angle_gamma  89.99455
_cell_volume       288.93591
_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 0.75000 0.62322 0.25796 1.00000
  Y2 Y 0.25000 0.37678 0.74204 1.00000
  Cd1 Cd 0.24996 0.78945 0.41435 1.00000
  Cd2 Cd 0.25000 0.96390 0.08271 1.00000
  Cd3 Cd 0.74996 0.69916 0.58652 1.00000
  Cd4 Cd 0.75000 0.53486 0.91899 1.00000
  Cd5 Cd 0.75004 0.21055 0.58565 1.00000
  Cd6 Cd 0.25004 0.30084 0.41348 1.00000
  Cd7 Cd 0.75000 0.03610 0.91729 1.00000
  Cd8 Cd 0.25000 0.46514 0.08101 1.00000
  In1 In 0.75000 0.12140 0.26235 1.00000
  In2 In 0.25000 0.87860 0.73765 1.00000
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