Dy3As2P

Alexandria ALEX

Alex-ID: agm005653289 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Dy3As2P

Alex-ID

agm005653289

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

576.79

Å³

晶胞参数 a

7.0699

晶胞参数 b

7.0699

晶胞参数 c

12.9023

α 角

100.52

β 角

100.52

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Dy3As2P

12.00 · 50.0%

8.00 · 33.3%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0019

eV/atom

形成能

-1.5602

eV/atom

校正后总能量

-151.5243

原始总能量

-151.5243

电子结构

间接带隙

0.0000

直接带隙

0.0033

费米能级态密度

2.2065

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

DyAs DyP

计算时间

2023-08-24 08:38:11.906596

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: agm005653289).

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 agm005653289
data_agm005653289
_cell_length_a     7.06992
_cell_length_b     7.06992
_cell_length_c     12.90231
_cell_angle_alpha  100.52356
_cell_angle_beta   100.52356
_cell_angle_gamma  109.47408
_cell_volume       576.78633
_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 0.16559 0.67070 0.83107 1.00000
  Dy2 Dy 0.66548 0.16037 0.83107 1.00000
  Dy3 Dy 0.08441 0.07930 0.66893 1.00000
  Dy4 Dy 0.58452 0.58963 0.66893 1.00000
  Dy5 Dy 0.00560 0.50560 0.50000 1.00000
  Dy6 Dy 0.49440 0.99440 0.50000 1.00000
  Dy7 Dy 0.41037 0.41548 0.33107 1.00000
  Dy8 Dy 0.92070 0.91559 0.33107 1.00000
  Dy9 Dy 0.83963 0.33452 0.16893 1.00000
  Dy10 Dy 0.32930 0.83441 0.16893 1.00000
  Dy11 Dy 0.24440 0.24440 0.00000 1.00000
  Dy12 Dy 0.75560 0.75560 1.00000 1.00000
  As1 As 0.99962 0.49962 0.99924 1.00000
  As2 As 0.41718 0.41718 0.83435 1.00000
  As3 As 0.83282 0.33282 0.66565 1.00000
  As4 As 0.25038 0.25038 0.50076 1.00000
  As5 As 0.74962 0.74962 0.49924 1.00000
  As6 As 0.66718 0.16718 0.33435 1.00000
  As7 As 0.58282 0.58282 0.16565 1.00000
  As8 As 0.50038 0.00038 0.00076 1.00000
  P1 P 0.91669 0.91669 0.83337 1.00000
  P2 P 0.33331 0.83331 0.66663 1.00000
  P3 P 0.16669 0.66669 0.33337 1.00000
  P4 P 0.08331 0.08331 0.16663 1.00000

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