Dy3Y2ErAg6

Alexandria ALEX

Alex-ID: agm032140355 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Dy3Y2ErAg6

Alex-ID

agm032140355

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

288.11

Å³

晶胞参数 a

5.1610

晶胞参数 b

7.2128

晶胞参数 c

8.1610

α 角

90.01

β 角

71.51

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Dy3Y2ErAg6

3.00 · 25.0%

2.00 · 16.7%

1.00 · 8.3%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0011

eV/atom

形成能

-0.3281

eV/atom

校正后总能量

-52.3444

原始总能量

-52.3444

电子结构

间接带隙

0.0000

直接带隙

0.0045

费米能级态密度

5.9227

总磁矩

-0.0007

μB

其他信息

原型 ID

AB2C3D6_242_spg12

分解产物

YEr2Ag3 Y2ErAg3 Dy4YAg5

计算时间

2024-11-26 15:51:32.625303

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: agm032140355).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm032140355
data_agm032140355
_cell_length_a     5.16099
_cell_length_b     7.21278
_cell_length_c     8.16098
_cell_angle_alpha  90.00857
_cell_angle_beta   71.50986
_cell_angle_gamma  89.99632
_cell_volume       288.11055
_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 0.19522 0.59247 0.00325 1.00000
  Dy2 Dy 0.86060 0.59248 0.67245 1.00000
  Dy3 Dy 0.52806 0.59249 0.33789 1.00000
  Y1 Y 0.86164 0.09241 0.67032 1.00000
  Y2 Y 0.19420 0.09250 0.00531 1.00000
  Er1 Er 0.52809 0.09247 0.33783 1.00000
  Ag1 Ag 0.69335 0.34311 0.00691 1.00000
  Ag2 Ag 0.02835 0.84257 0.33773 1.00000
  Ag3 Ag 0.36232 0.84184 0.66878 1.00000
  Ag4 Ag 0.36247 0.34302 0.66867 1.00000
  Ag5 Ag 0.02817 0.34235 0.33786 1.00000
  Ag6 Ag 0.69331 0.84184 0.00697 1.00000

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