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Ca3Y5Er3

Alexandria ALEX

Alex-ID: agm008315005 · 空间群: P1 (#1)

基础信息

化学式
Ca3Y5Er3
Alex-ID
agm008315005
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
370.23
ų
晶胞参数 a
6.2659
Å
晶胞参数 b
8.0858
Å
晶胞参数 c
8.1555
Å
α 角
108.24
°
β 角
97.10
°
γ 角
104.69
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3Y5Er3
Ca
3.00 · 27.3%
Y
5.00 · 45.5%
Er
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.1054
eV/atom
形成能
0.1008
eV/atom
校正后总能量
-50.9013
eV
原始总能量
-50.9013
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0090
eV
费米能级态密度
18.5504
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C5_94_spg1

分解产物

YEr5 Y5Er Ca

计算时间

2024-06-28 23:49:14.671204

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: agm008315005).

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 agm008315005
data_agm008315005
_cell_length_a     6.26586
_cell_length_b     8.08580
_cell_length_c     8.15553
_cell_angle_alpha  108.23987
_cell_angle_beta   97.09950
_cell_angle_gamma  104.69046
_cell_volume       370.22643
_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
  Ca1 Ca 0.45410 0.27498 0.09061 1.00000
  Ca2 Ca 0.09341 0.81662 0.81708 1.00000
  Ca3 Ca 0.90189 0.08898 0.18625 1.00000
  Y1 Y 0.18417 0.19149 0.63026 1.00000
  Y2 Y 0.82025 0.72123 0.36330 1.00000
  Y3 Y 0.54004 0.63204 0.90648 1.00000
  Y4 Y 0.28271 0.55294 0.45979 1.00000
  Y5 Y 0.64438 0.00493 0.70968 1.00000
  Er1 Er 0.99798 0.46014 0.99542 1.00000
  Er2 Er 0.36373 0.89369 0.28561 1.00000
  Er3 Er 0.71732 0.36296 0.55551 1.00000
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