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Pr4Nd3DyAs8

Alexandria ALEX

Alex-ID: agm078433962 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Pr4Nd3DyAs8
Alex-ID
agm078433962
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
441.09
ų
晶胞参数 a
8.5445
Å
晶胞参数 b
8.5445
Å
晶胞参数 c
8.5445
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr4Nd3DyAs8
Pr
4.00 · 25.0%
Nd
3.00 · 18.8%
Dy
1.00 · 6.3%
As
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0081
eV/atom
形成能
-1.5022
eV/atom
校正后总能量
-99.2876
eV
原始总能量
-99.2876
eV

电子结构

间接带隙
0.0008
eV
直接带隙
0.0008
eV
费米能级态密度
2.2472
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_146_spg166

分解产物

Pr3NdAs4 PrNd3As4 DyAs

计算时间

2025-01-08 23:29:12

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: agm078433962).

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 agm078433962
data_agm078433962
_cell_length_a     8.54451
_cell_length_b     8.54451
_cell_length_c     8.54451
_cell_angle_alpha  59.99761
_cell_angle_beta   59.99761
_cell_angle_gamma  59.99761
_cell_volume       441.08648
_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 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.00000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  As1 As 0.25379 0.74483 0.25379 1.00000
  As2 As 0.74621 0.25517 0.74621 1.00000
  As3 As 0.74483 0.25379 0.25379 1.00000
  As4 As 0.25517 0.74621 0.74621 1.00000
  As5 As 0.25379 0.25379 0.74483 1.00000
  As6 As 0.74621 0.74621 0.25517 1.00000
  As7 As 0.25068 0.25068 0.25068 1.00000
  As8 As 0.74932 0.74932 0.74932 1.00000
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