导航

HEAS Data Platform · 材料科学计算数据库

Sr3DyU3As8

Alexandria ALEX

Alex-ID: agm004701892 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Sr3DyU3As8
Alex-ID
agm004701892
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
433.11
ų
晶胞参数 a
8.3628
Å
晶胞参数 b
8.3622
Å
晶胞参数 c
8.6290
Å
α 角
118.99
°
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
Sr3DyU3As8
Sr
3.00 · 20.0%
Dy
1.00 · 6.7%
U
3.00 · 20.0%
As
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1360
eV/atom
形成能
-0.8721
eV/atom
校正后总能量
-93.8148
eV
原始总能量
-93.8148
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
18.3933
总磁矩
2.9950
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

Sr2UAs3 U3As4 UAs2 DyAs

计算时间

2023-02-08 09:26:01.238175

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: agm004701892).

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 agm004701892
data_agm004701892
_cell_length_a     8.36276
_cell_length_b     8.36221
_cell_length_c     8.62904
_cell_angle_alpha  118.98540
_cell_angle_beta   89.99964
_cell_angle_gamma  120.00262
_cell_volume       433.10735
_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
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.50000 0.50000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  As1 As 0.26105 0.52208 0.28312 1.00000
  As2 As 0.73895 0.47792 0.71688 1.00000
  As3 As 0.75543 0.51087 0.28750 1.00000
  As4 As 0.24457 0.48913 0.71250 1.00000
  As5 As 0.75544 0.03207 0.28751 1.00000
  As6 As 0.24456 0.96793 0.71249 1.00000
  As7 As 0.27664 0.03208 0.28751 1.00000
  As8 As 0.72336 0.96792 0.71249 1.00000
获取直接链接