Dy2Er3ZrP6

Alexandria ALEX

Alex-ID: agm041965622 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Dy2Er3ZrP6

Alex-ID

agm041965622

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

258.47

Å³

晶胞参数 a

6.8170

晶胞参数 b

6.8170

晶胞参数 c

6.8115

α 角

80.36

β 角

80.36

γ 角

119.95

组成

元素组成（原子分数）

组成信息

化学式

Dy2Er3ZrP6

2.00 · 16.7%

3.00 · 25.0%

1.00 · 8.3%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0040

eV/atom

形成能

-1.5728

eV/atom

校正后总能量

-82.7775

原始总能量

-82.7775

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.9574

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

DyErP2 DyEr2ZrP4

计算时间

2024-11-08 17:34:36.386832

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: agm041965622).

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 agm041965622
data_agm041965622
_cell_length_a     6.81702
_cell_length_b     6.81702
_cell_length_c     6.81154
_cell_angle_alpha  80.36402
_cell_angle_beta   80.36402
_cell_angle_gamma  119.95046
_cell_volume       258.47059
_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 0.66601 0.33399 0.00000 1.00000
  Dy2 Dy 0.33399 0.66601 0.00000 1.00000
  Er1 Er 0.83128 0.16872 0.50000 1.00000
  Er2 Er 0.16872 0.83128 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  P1 P 0.59358 0.91806 0.24638 1.00000
  P2 P 0.75883 0.75883 0.75230 1.00000
  P3 P 0.40642 0.08194 0.75362 1.00000
  P4 P 0.91806 0.59358 0.24638 1.00000
  P5 P 0.24117 0.24117 0.24770 1.00000
  P6 P 0.08194 0.40642 0.75362 1.00000

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