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AcPr5Dy3

Alexandria ALEX

Alex-ID: agm005961583 · 空间群: Imma (#74)

基础信息

化学式
AcPr5Dy3
Alex-ID
agm005961583
元素数
3
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
644.13
ų
晶胞参数 a
9.6184
Å
晶胞参数 b
10.8735
Å
晶胞参数 c
7.4256
Å
α 角
109.95
°
β 角
90.00
°
γ 角
116.25
°

组成

元素组成(原子分数)
组成信息
化学式
AcPr5Dy3
Ac
2.00 · 11.1%
Pr
10.00 · 55.6%
Dy
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.1418
eV/atom
形成能
0.1405
eV/atom
校正后总能量
-81.1502
eV
原始总能量
-81.1502
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
25.2987
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_374_spg15

分解产物

PrDy5 Ac Pr

计算时间

2023-08-01 10:30:57.183503

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: agm005961583).

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 agm005961583
data_agm005961583
_cell_length_a     9.61838
_cell_length_b     10.87349
_cell_length_c     7.42560
_cell_angle_alpha  109.95372
_cell_angle_beta   90.00000
_cell_angle_gamma  116.24982
_cell_volume       644.12855
_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 0.64761 0.00000 0.75000 1.00000
  Ac2 Ac 0.35239 0.00000 0.25000 1.00000
  Pr1 Pr 0.28204 0.00000 0.75000 1.00000
  Pr2 Pr 0.50837 0.66506 0.84017 1.00000
  Pr3 Pr 0.84263 0.33443 0.17483 1.00000
  Pr4 Pr 0.49163 0.33494 0.15983 1.00000
  Pr5 Pr 0.50819 0.66557 0.32517 1.00000
  Pr6 Pr 0.71796 0.00000 0.25000 1.00000
  Pr7 Pr 0.15669 0.66506 0.34017 1.00000
  Pr8 Pr 0.84331 0.33494 0.65983 1.00000
  Pr9 Pr 0.49181 0.33443 0.67483 1.00000
  Pr10 Pr 0.15737 0.66557 0.82517 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.81808 0.64771 0.57368 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.18192 0.35229 0.42632 1.00000
  Dy5 Dy 0.82963 0.64771 0.07368 1.00000
  Dy6 Dy 0.17037 0.35229 0.92632 1.00000
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