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Dy2NpAs3

Alexandria ALEX

Alex-ID: agm034285755 · 空间群: Immm (#71)

基础信息

化学式
Dy2NpAs3
Alex-ID
agm034285755
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
147.31
ų
晶胞参数 a
7.1251
Å
晶胞参数 b
7.1251
Å
晶胞参数 c
7.1251
Å
α 角
146.48
°
β 角
131.90
°
γ 角
59.90
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2NpAs3
Dy
2.00 · 33.3%
Np
1.00 · 16.7%
As
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0072
eV/atom
形成能
-1.2448
eV/atom
校正后总能量
-43.5654
eV
原始总能量
-43.5654
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
10.0863
总磁矩
3.7835
μB

其他信息

原型 ID

AB2C3_1109_spg44

分解产物

NpAs DyAs

计算时间

2025-04-15 04:01:30

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: agm034285755).

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 agm034285755
data_agm034285755
_cell_length_a     7.12506
_cell_length_b     7.12506
_cell_length_c     7.12506
_cell_angle_alpha  146.48490
_cell_angle_beta   131.89846
_cell_angle_gamma  59.89721
_cell_volume       147.31105
_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
  Dy1 Dy 0.66703 0.16703 0.50000 1.00000
  Dy2 Dy 0.33297 0.83297 0.50000 1.00000
  Np1 Np 0.00000 0.50000 0.50000 1.00000
  As1 As 0.83558 0.83558 0.00000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  As3 As 0.16442 0.16442 0.00000 1.00000
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