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AcPmDy3

Alexandria ALEX

Alex-ID: agm005757523 · 空间群: C2/m (#12)

基础信息

化学式
AcPmDy3
Alex-ID
agm005757523
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
363.61
ų
晶胞参数 a
4.9430
Å
晶胞参数 b
10.3027
Å
晶胞参数 c
8.6496
Å
α 角
59.26
°
β 角
90.00
°
γ 角
103.86
°

组成

元素组成(原子分数)
组成信息
化学式
AcPmDy3
Ac
2.00 · 20.0%
Pm
2.00 · 20.0%
Dy
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1525
eV/atom
形成能
0.1489
eV/atom
校正后总能量
-43.8516
eV
原始总能量
-43.8516
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0074
eV
费米能级态密度
14.5844
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_8432_spg12

分解产物

Pm2Dy7 Pm3Dy5 Ac

计算时间

2023-07-08 01:09:42.771524

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: agm005757523).

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 agm005757523
data_agm005757523
_cell_length_a     4.94295
_cell_length_b     10.30271
_cell_length_c     8.64959
_cell_angle_alpha  59.26338
_cell_angle_beta   89.99900
_cell_angle_gamma  103.85903
_cell_volume       363.60989
_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 0.40686 0.84760 0.28823 1.00000
  Ac2 Ac 0.63711 0.30649 0.13332 1.00000
  Pm1 Pm 0.20946 0.45209 0.72470 1.00000
  Pm2 Pm 0.83452 0.70199 0.69685 1.00000
  Dy1 Dy 0.10763 0.24812 0.48829 1.00000
  Dy2 Dy 0.46686 0.96644 0.62525 1.00000
  Dy3 Dy 0.57711 0.18764 0.79631 1.00000
  Dy4 Dy 0.93634 0.90595 0.93327 1.00000
  Dy5 Dy 0.29507 0.62327 0.03856 1.00000
  Dy6 Dy 0.74890 0.53081 0.38300 1.00000
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