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Ce(Y2Cu)4

Alexandria ALEX

Alex-ID: agm097900753 · 空间群: Cm (#8)

基础信息

化学式
Ce(Y2Cu)4
Alex-ID
agm097900753
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
335.99
ų
晶胞参数 a
3.6578
Å
晶胞参数 b
11.0612
Å
晶胞参数 c
9.3953
Å
α 角
64.83
°
β 角
101.23
°
γ 角
99.52
°

组成

元素组成(原子分数)
组成信息
化学式
Ce(Y2Cu)4
Ce
1.00 · 7.7%
Y
8.00 · 61.5%
Cu
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.0902
eV/atom
形成能
-0.0515
eV/atom
校正后总能量
-74.9476
eV
原始总能量
-74.9476
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
16.3818
总磁矩
0.6375
μB

其他信息

原型 ID

AB4C8_640_spg1

分解产物

YCu Ce Y

计算时间

2025-06-21 09:35:55

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: agm097900753).

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 agm097900753
data_agm097900753
_cell_length_a     3.65779
_cell_length_b     11.06119
_cell_length_c     9.39527
_cell_angle_alpha  64.83162
_cell_angle_beta   101.23294
_cell_angle_gamma  99.52091
_cell_volume       335.98623
_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
  Ce1 Ce 0.61612 0.99530 0.08242 1.00000
  Y1 Y 0.81319 0.18928 0.28399 1.00000
  Y2 Y 0.03720 0.71122 0.20869 1.00000
  Y3 Y 0.65566 0.56684 0.59032 1.00000
  Y4 Y 0.49042 0.19552 0.63127 1.00000
  Y5 Y 0.23332 0.88752 0.42645 1.00000
  Y6 Y 0.40210 0.46928 0.18068 1.00000
  Y7 Y 0.18510 0.30402 0.91188 1.00000
  Y8 Y 0.38145 0.77185 0.83756 1.00000
  Cu1 Cu 0.00085 0.99108 0.85714 1.00000
  Cu2 Cu 0.80327 0.52539 0.92629 1.00000
  Cu3 Cu 0.01768 0.41984 0.46025 1.00000
  Cu4 Cu 0.86363 0.97287 0.60307 1.00000
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