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AcPrY5Er2

Alexandria ALEX

Alex-ID: agm005154017 · 空间群: Cmc2_1 (#36)

基础信息

化学式
AcPrY5Er2
Alex-ID
agm005154017
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
627.40
ų
晶胞参数 a
5.5992
Å
晶胞参数 b
12.1795
Å
晶胞参数 c
9.4533
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.29
°

组成

元素组成(原子分数)
组成信息
化学式
AcPrY5Er2
Ac
2.00 · 11.1%
Pr
2.00 · 11.1%
Y
10.00 · 55.6%
Er
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1675
eV/atom
形成能
0.1609
eV/atom
校正后总能量
-97.7697
eV
原始总能量
-97.7697
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0124
eV
费米能级态密度
24.5341
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D5_269_spg36

分解产物

Y5Er Ac PrY2 YEr5

计算时间

2023-01-19 21:42:28.015953

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: agm005154017).

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 agm005154017
data_agm005154017
_cell_length_a     5.59916
_cell_length_b     12.17946
_cell_length_c     9.45329
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.28886
_cell_volume       627.40292
_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
  Ac1 Ac 0.60208 0.20416 0.92729 1.00000
  Ac2 Ac 0.39792 0.79584 0.42729 1.00000
  Pr1 Pr 0.76377 0.52754 0.53369 1.00000
  Pr2 Pr 0.23623 0.47246 0.03369 1.00000
  Y1 Y 0.39728 0.79456 0.03351 1.00000
  Y2 Y 0.74199 0.48399 0.85930 1.00000
  Y3 Y 0.47455 0.94910 0.75022 1.00000
  Y4 Y 0.31135 0.62269 0.72903 1.00000
  Y5 Y 0.00686 0.01373 0.52745 1.00000
  Y6 Y 0.60272 0.20544 0.53351 1.00000
  Y7 Y 0.25801 0.51601 0.35930 1.00000
  Y8 Y 0.52545 0.05090 0.25022 1.00000
  Y9 Y 0.68865 0.37731 0.22903 1.00000
  Y10 Y 0.99314 0.98627 0.02745 1.00000
  Er1 Er 0.88730 0.77461 0.79294 1.00000
  Er2 Er 0.16912 0.33823 0.67053 1.00000
  Er3 Er 0.11270 0.22539 0.29294 1.00000
  Er4 Er 0.83088 0.66177 0.17053 1.00000
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