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Pr2Nd5Dy2

Alexandria ALEX

Alex-ID: agm009850532 · 空间群: P-1 (#2)

基础信息

化学式
Pr2Nd5Dy2
Alex-ID
agm009850532
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
311.48
ų
晶胞参数 a
6.3400
Å
晶胞参数 b
6.3292
Å
晶胞参数 c
8.1814
Å
α 角
75.12
°
β 角
82.46
°
γ 角
80.40
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Nd5Dy2
Pr
2.00 · 22.2%
Nd
5.00 · 55.6%
Dy
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0217
eV/atom
形成能
0.0195
eV/atom
校正后总能量
-42.4613
eV
原始总能量
-42.4613
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
14.3097
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_511_spg2

分解产物

PrNd2 PrNd3Dy4 Nd

计算时间

2024-05-05 07:12:10.803539

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: agm009850532).

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 agm009850532
data_agm009850532
_cell_length_a     6.33996
_cell_length_b     6.32917
_cell_length_c     8.18136
_cell_angle_alpha  75.11696
_cell_angle_beta   82.45910
_cell_angle_gamma  80.39543
_cell_volume       311.48138
_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 0.55584 0.77749 0.88749 1.00000
  Pr2 Pr 0.44416 0.22251 0.11251 1.00000
  Nd1 Nd 0.77850 0.88744 0.44497 1.00000
  Nd2 Nd 0.22150 0.11256 0.55503 1.00000
  Nd3 Nd 0.88795 0.44604 0.22490 1.00000
  Nd4 Nd 0.11205 0.55396 0.77510 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.66491 0.33353 0.66480 1.00000
  Dy2 Dy 0.33509 0.66647 0.33520 1.00000
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