导航

HEAS Data Platform · 材料科学计算数据库

DyY2ThAs4

Alexandria ALEX

Alex-ID: agm048975615 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
DyY2ThAs4
Alex-ID
agm048975615
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
406.68
ų
晶胞参数 a
8.3150
Å
晶胞参数 b
8.3150
Å
晶胞参数 c
8.3150
Å
α 角
120.10
°
β 角
119.85
°
γ 角
90.05
°

组成

元素组成（原子分数）
组成信息
化学式
DyY2ThAs4
Dy
2.00 · 12.5%
Y
4.00 · 25.0%
Th
2.00 · 12.5%
As
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0012
eV/atom
形成能
-1.5269
eV/atom
校正后总能量
-111.5314
eV
原始总能量
-111.5314
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
2.2444
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

Dy3ThAs4 Y3ThAs4

计算时间

2025-01-03 23:14:51

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: agm048975615).

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 agm048975615
data_agm048975615
_cell_length_a     8.31499
_cell_length_b     8.31499
_cell_length_c     8.31499
_cell_angle_alpha  120.09707
_cell_angle_beta   119.84616
_cell_angle_gamma  90.04931
_cell_volume       406.68085
_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 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Y4 Y 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  As1 As 0.74765 0.74811 0.99954 1.00000
  As2 As 0.24857 0.74811 0.50046 1.00000
  As3 As 0.75143 0.25189 0.49954 1.00000
  As4 As 0.25235 0.25189 0.00046 1.00000
  As5 As 0.74973 0.25448 0.00474 1.00000
  As6 As 0.74973 0.74499 0.49526 1.00000
  As7 As 0.25027 0.25501 0.50474 1.00000
  As8 As 0.25027 0.74552 0.99526 1.00000
获取直接链接