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DyTh2Au3

Alexandria ALEX

Alex-ID: agm034260456 · 空间群: Immm (#71)

基础信息

化学式
DyTh2Au3
Alex-ID
agm034260456
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
299.24
ų
晶胞参数 a
8.9391
Å
晶胞参数 b
8.9391
Å
晶胞参数 c
8.9391
Å
α 角
145.93
°
β 角
130.96
°
γ 角
61.06
°

组成

元素组成(原子分数)
组成信息
化学式
DyTh2Au3
Dy
2.00 · 16.7%
Th
4.00 · 33.3%
Au
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0421
eV/atom
形成能
-0.6561
eV/atom
校正后总能量
-66.4341
eV
原始总能量
-66.4341
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
10.8757
总磁矩
1.0399
μB

其他信息

原型 ID

AB2C3_2131_spg8

分解产物

ThAu DyAu

计算时间

2025-04-13 20:39:55

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: agm034260456).

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 agm034260456
data_agm034260456
_cell_length_a     8.93911
_cell_length_b     8.93911
_cell_length_c     8.93911
_cell_angle_alpha  145.92576
_cell_angle_beta   130.96353
_cell_angle_gamma  61.06017
_cell_volume       299.23608
_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 0.67736 0.17736 0.50000 1.00000
  Dy2 Dy 0.32264 0.82264 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  Th3 Th 0.85032 0.85032 0.00000 1.00000
  Th4 Th 0.14968 0.14968 0.00000 1.00000
  Au1 Au 0.71363 0.00000 0.71363 1.00000
  Au2 Au 0.28637 0.00000 0.28637 1.00000
  Au3 Au 0.09683 0.32611 0.77072 1.00000
  Au4 Au 0.44461 0.67389 0.77072 1.00000
  Au5 Au 0.55539 0.32611 0.22928 1.00000
  Au6 Au 0.90317 0.67389 0.22928 1.00000
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