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Dy3Er2ThAs6

Alexandria ALEX

Alex-ID: agm044234522 · 空间群: C2/m (#12)

基础信息

化学式
Dy3Er2ThAs6
Alex-ID
agm044234522
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
299.86
ų
晶胞参数 a
9.2410
Å
晶胞参数 b
9.2410
Å
晶胞参数 c
8.2700
Å
α 角
77.01
°
β 角
102.99
°
γ 角
154.13
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3Er2ThAs6
Dy
3.00 · 25.0%
Er
2.00 · 16.7%
Th
1.00 · 8.3%
As
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0052
eV/atom
形成能
-1.5132
eV/atom
校正后总能量
-76.4147
eV
原始总能量
-76.4147
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
3.1398
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_329_spg12

分解产物

Dy2Er3ThAs6 DyEr3As4 Dy3ThAs4

计算时间

2025-03-14 10:05:00

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: agm044234522).

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 agm044234522
data_agm044234522
_cell_length_a     9.24097
_cell_length_b     9.24097
_cell_length_c     8.27001
_cell_angle_alpha  77.00702
_cell_angle_beta   102.99298
_cell_angle_gamma  154.12776
_cell_volume       299.85874
_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 0.50000 0.50000 1.00000
  Dy2 Dy 0.83265 0.16735 0.16945 1.00000
  Dy3 Dy 0.16735 0.83265 0.83055 1.00000
  Er1 Er 0.83112 0.16888 0.66302 1.00000
  Er2 Er 0.16888 0.83112 0.33698 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  As1 As 0.33176 0.66824 0.91457 1.00000
  As2 As 0.66683 0.33317 0.58165 1.00000
  As3 As 0.66824 0.33176 0.08543 1.00000
  As4 As 0.00110 0.99890 0.25574 1.00000
  As5 As 0.99890 0.00110 0.74426 1.00000
  As6 As 0.33317 0.66683 0.41835 1.00000
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