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Ca(PmDy)2

Alexandria ALEX

Alex-ID: agm005936645 · 空间群: Cmmm (#65)

基础信息

化学式
Ca(PmDy)2
Alex-ID
agm005936645
元素数
3
位点数
5
空间群
Cmmm (#65)
晶系
orthorhombic
体积
174.72
ų
晶胞参数 a
5.5807
Å
晶胞参数 b
3.5653
Å
晶胞参数 c
9.2139
Å
α 角
90.02
°
β 角
107.63
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca(PmDy)2
Ca
1.00 · 20.0%
Pm
2.00 · 40.0%
Dy
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.0514
eV/atom
形成能
0.0476
eV/atom
校正后总能量
-20.4726
eV
原始总能量
-20.4726
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0566
eV
费米能级态密度
6.7965
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_181_spg10

分解产物

Pm3Dy5 Ca Pm

计算时间

2023-08-05 14:57:38.261973

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: agm005936645).

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 agm005936645
data_agm005936645
_cell_length_a     5.58070
_cell_length_b     3.56534
_cell_length_c     9.21393
_cell_angle_alpha  90.01537
_cell_angle_beta   107.62821
_cell_angle_gamma  89.99999
_cell_volume       174.72133
_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 0.00000 0.50000 0.00000 1.00000
  Pm1 Pm 0.62066 0.99976 0.24131 1.00000
  Pm2 Pm 0.37934 0.00024 0.75869 1.00000
  Dy1 Dy 0.79879 0.50018 0.59758 1.00000
  Dy2 Dy 0.20121 0.49983 0.40242 1.00000
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