导航

HEAS Data Platform · 材料科学计算数据库

Sr3DyPa3As8

Alexandria ALEX

Alex-ID: agm004701899 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Sr3DyPa3As8
Alex-ID
agm004701899
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
440.49
ų
晶胞参数 a
8.4379
Å
晶胞参数 b
8.4375
Å
晶胞参数 c
8.6474
Å
α 角
119.20
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sr3DyPa3As8
Sr
3.00 · 20.0%
Dy
1.00 · 6.7%
Pa
3.00 · 20.0%
As
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1150
eV/atom
形成能
-1.0701
eV/atom
校正后总能量
-91.4167
eV
原始总能量
-91.4167
eV

电子结构

间接带隙
0.1911
eV
直接带隙
0.4685
eV
费米能级态密度
0.7067
总磁矩
0.0001
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

Dy5PaAs6 Sr2PaAs3 Pa3As4 PaAs2

计算时间

2023-02-08 07:20:49.875504

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: agm004701899).

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 agm004701899
data_agm004701899
_cell_length_a     8.43788
_cell_length_b     8.43749
_cell_length_c     8.64735
_cell_angle_alpha  119.20285
_cell_angle_beta   89.99992
_cell_angle_gamma  120.00157
_cell_volume       440.48780
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.00000 0.50000 0.00000 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  As1 As 0.25998 0.51996 0.27995 1.00000
  As2 As 0.74002 0.48004 0.72005 1.00000
  As3 As 0.75578 0.51157 0.28659 1.00000
  As4 As 0.24422 0.48843 0.71341 1.00000
  As5 As 0.75579 0.03081 0.28659 1.00000
  As6 As 0.24421 0.96919 0.71341 1.00000
  As7 As 0.27502 0.03081 0.28659 1.00000
  As8 As 0.72498 0.96919 0.71341 1.00000
获取直接链接