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Pr2Dy8Mg

Alexandria ALEX

Alex-ID: agm005992091 · 空间群: Immm (#71)

基础信息

化学式
Pr2Dy8Mg
Alex-ID
agm005992091
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
358.26
ų
晶胞参数 a
5.5396
Å
晶胞参数 b
7.7135
Å
晶胞参数 c
9.6355
Å
α 角
113.59
°
β 角
106.71
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Dy8Mg
Pr
2.00 · 18.2%
Dy
8.00 · 72.7%
Mg
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.1352
eV/atom
形成能
0.1134
eV/atom
校正后总能量
-46.7445
eV
原始总能量
-46.7445
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
18.3766
总磁矩
0.0005
μB

其他信息

原型 ID

AB2C8_259_spg8

分解产物

Pr2DyMg3 PrDy5 Dy

计算时间

2023-09-27 04:06:42

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: agm005992091).

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 agm005992091
data_agm005992091
_cell_length_a     5.53965
_cell_length_b     7.71349
_cell_length_c     9.63546
_cell_angle_alpha  113.59438
_cell_angle_beta   106.70605
_cell_angle_gamma  90.00000
_cell_volume       358.26059
_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
  Pr1 Pr 0.19555 0.69553 0.39109 1.00000
  Pr2 Pr 0.80445 0.30447 0.60891 1.00000
  Dy1 Dy 0.63484 0.85704 0.26968 1.00000
  Dy2 Dy 0.36517 0.58737 0.73033 1.00000
  Dy3 Dy 0.17358 0.17359 0.34716 1.00000
  Dy4 Dy 1.00000 0.26778 0.99999 1.00000
  Dy5 Dy 0.82642 0.82641 0.65283 1.00000
  Dy6 Dy 0.63483 0.41263 0.26967 1.00000
  Dy7 Dy 0.36516 0.14296 0.73032 1.00000
  Dy8 Dy 0.00000 0.73222 0.00001 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
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