Y3VB7

Alexandria ALEX

Alex-ID: agm005993003 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Y3VB7

Alex-ID

agm005993003

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

258.69

Å³

晶胞参数 a

3.4406

晶胞参数 b

8.1553

晶胞参数 c

9.4317

α 角

90.00

β 角

90.00

γ 角

102.18

组成

元素组成（原子分数）

组成信息

化学式

Y3VB7

6.00 · 27.3%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0038

eV/atom

形成能

-0.6149

eV/atom

校正后总能量

-164.0274

原始总能量

-164.0274

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

10.5040

总磁矩

0.0067

μB

其他信息

原型 ID

AB3C7_38_spg63

分解产物

VB YB2

计算时间

2023-08-11 13:51:34.187813

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: agm005993003).

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 agm005993003
data_agm005993003
_cell_length_a     3.44065
_cell_length_b     8.15525
_cell_length_c     9.43173
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.17785
_cell_volume       258.69300
_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
  Y1 Y 0.10600 0.21200 0.44014 1.00000
  Y2 Y 0.89400 0.78800 0.55986 1.00000
  Y3 Y 0.24261 0.48521 0.75000 1.00000
  Y4 Y 0.75739 0.51479 0.25000 1.00000
  Y5 Y 0.10600 0.21200 0.05986 1.00000
  Y6 Y 0.89400 0.78800 0.94014 1.00000
  V1 V 0.94687 0.89374 0.25000 1.00000
  V2 V 0.05313 0.10626 0.75000 1.00000
  B1 B 0.45904 0.91808 0.75000 1.00000
  B2 B 0.54096 0.08192 0.25000 1.00000
  B3 B 0.47898 0.95796 0.40512 1.00000
  B4 B 0.52102 0.04204 0.59488 1.00000
  B5 B 0.52102 0.04204 0.90512 1.00000
  B6 B 0.47898 0.95796 0.09488 1.00000
  B7 B 0.36776 0.73551 0.35063 1.00000
  B8 B 0.63224 0.26449 0.64937 1.00000
  B9 B 0.27326 0.54651 0.46797 1.00000
  B10 B 0.72674 0.45349 0.53203 1.00000
  B11 B 0.72674 0.45349 0.96797 1.00000
  B12 B 0.27326 0.54651 0.03203 1.00000
  B13 B 0.36776 0.73551 0.14937 1.00000
  B14 B 0.63224 0.26449 0.85063 1.00000

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