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Ac2TbPr5Dy

Alexandria ALEX

Alex-ID: agm005166806 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ac2TbPr5Dy
Alex-ID
agm005166806
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
675.57
ų
晶胞参数 a
5.8588
Å
晶胞参数 b
10.8904
Å
晶胞参数 c
10.9931
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.60
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2TbPr5Dy
Ac
4.00 · 22.2%
Tb
2.00 · 11.1%
Pr
10.00 · 55.6%
Dy
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1340
eV/atom
形成能
0.1308
eV/atom
校正后总能量
-80.3909
eV
原始总能量
-80.3909
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0071
eV
费米能级态密度
25.4231
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

Tb2Pr3Dy Ac Pr PrDy5

计算时间

2023-01-17 23:17:37.597451

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: agm005166806).

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 agm005166806
data_agm005166806
_cell_length_a     5.85883
_cell_length_b     10.89044
_cell_length_c     10.99312
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.60414
_cell_volume       675.56639
_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 0.88301 0.76603 0.81497 1.00000
  Ac2 Ac 0.11305 0.22610 0.73425 1.00000
  Ac3 Ac 0.11699 0.23397 0.31497 1.00000
  Ac4 Ac 0.88695 0.77390 0.23425 1.00000
  Tb1 Tb 0.59418 0.18836 0.96915 1.00000
  Tb2 Tb 0.40582 0.81164 0.46915 1.00000
  Pr1 Pr 0.38515 0.77030 0.02052 1.00000
  Pr2 Pr 0.71951 0.43902 0.81192 1.00000
  Pr3 Pr 0.48475 0.96950 0.74397 1.00000
  Pr4 Pr 0.29305 0.58610 0.70101 1.00000
  Pr5 Pr 0.98176 0.96352 0.51951 1.00000
  Pr6 Pr 0.61485 0.22970 0.52052 1.00000
  Pr7 Pr 0.28049 0.56098 0.31192 1.00000
  Pr8 Pr 0.51525 0.03050 0.24397 1.00000
  Pr9 Pr 0.70695 0.41390 0.20101 1.00000
  Pr10 Pr 0.01824 0.03648 0.01951 1.00000
  Dy1 Dy 0.79561 0.59122 0.50867 1.00000
  Dy2 Dy 0.20439 0.40878 0.00867 1.00000
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