DyYV2O6

Alexandria ALEX

Alex-ID: agm057231069 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式

DyYV2O6

Alex-ID

agm057231069

元素数

位点数

空间群

Pmc2_1 (#26)

晶系

orthorhombic

体积

234.57

Å³

晶胞参数 a

5.3343

晶胞参数 b

5.7463

晶胞参数 c

7.6525

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

DyYV2O6

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.2739

eV/atom

校正后总能量

-183.5842

原始总能量

-168.4287

电子结构

间接带隙

1.5164

直接带隙

1.5164

费米能级态密度

-0.0001

总磁矩

8.0000

μB

其他信息

原型 ID

ABC2D6_2129_spg26

分解产物

DyVO3 YVO3

计算时间

2025-01-24 16:57:08

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: agm057231069).

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 agm057231069
data_agm057231069
_cell_length_a     5.33425
_cell_length_b     5.74633
_cell_length_c     7.65245
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.56576
_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 0.27028 0.57024 0.50000 1.00000
  Dy2 Dy 0.72972 0.07024 0.50000 1.00000
  Y1 Y 0.22993 0.43010 0.00000 1.00000
  Y2 Y 0.77007 0.93010 0.00000 1.00000
  V1 V 0.75008 0.50002 0.25041 1.00000
  V2 V 0.24992 0.00002 0.74959 1.00000
  V3 V 0.75008 0.50002 0.74959 1.00000
  V4 V 0.24992 0.00002 0.25041 1.00000
  O1 O 0.13095 0.95295 0.50000 1.00000
  O2 O 0.86905 0.45295 0.50000 1.00000
  O3 O 0.36756 0.04693 0.00000 1.00000
  O4 O 0.63244 0.54693 0.00000 1.00000
  O5 O 0.05595 0.68859 0.80843 1.00000
  O6 O 0.94405 0.18859 0.19157 1.00000
  O7 O 0.44475 0.31113 0.30975 1.00000
  O8 O 0.55525 0.81113 0.69025 1.00000
  O9 O 0.44475 0.31113 0.69025 1.00000
  O10 O 0.55525 0.81113 0.30975 1.00000
  O11 O 0.05595 0.68859 0.19157 1.00000
  O12 O 0.94405 0.18859 0.80843 1.00000

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