SrVO3

Alexandria ALEX

Alex-ID: agm003715166 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式

SrVO3

Alex-ID

agm003715166

元素数

位点数

空间群

Cmce (#64)

晶系

orthorhombic

体积

307.01

Å³

晶胞参数 a

6.6629

晶胞参数 b

7.5949

晶胞参数 c

7.5949

α 角

126.98

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

SrVO3

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.1354

eV/atom

形成能

-2.7956

eV/atom

校正后总能量

-158.6433

原始总能量

-143.4878

电子结构

间接带隙

1.0481

直接带隙

1.1399

费米能级态密度

-0.0341

总磁矩

4.0000

μB

其他信息

原型 ID

ABC3_2266_spg64

分解产物

SrVO3

计算时间

2022-04-16 11:28:52.758387

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: agm003715166).

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 agm003715166
data_agm003715166
_cell_length_a     6.66290
_cell_length_b     7.59487
_cell_length_c     7.59494
_cell_angle_alpha  126.98332
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.00988
_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
  Sr1 Sr 0.75001 0.55843 0.44156 1.00000
  Sr2 Sr 0.24999 0.44157 0.55844 1.00000
  Sr3 Sr 0.25001 0.94157 0.05844 1.00000
  Sr4 Sr 0.74999 0.05843 0.94156 1.00000
  V1 V 0.13147 0.41075 0.08926 1.00000
  V2 V 0.86853 0.58925 0.91074 1.00000
  V3 V 0.63147 0.08925 0.41074 1.00000
  V4 V 0.36853 0.91075 0.58926 1.00000
  O1 O 0.04606 0.27473 0.22526 1.00000
  O2 O 0.95394 0.72527 0.77474 1.00000
  O3 O 0.54606 0.22527 0.27474 1.00000
  O4 O 0.45394 0.77473 0.72526 1.00000
  O5 O 0.25000 0.64861 0.35138 1.00000
  O6 O 0.75000 0.35139 0.64862 1.00000
  O7 O 0.75000 0.85139 0.14862 1.00000
  O8 O 0.25000 0.14861 0.85138 1.00000
  O9 O 0.64457 0.94149 0.55850 1.00000
  O10 O 0.35543 0.05851 0.44150 1.00000
  O11 O 0.14457 0.55851 0.94150 1.00000
  O12 O 0.85543 0.44149 0.05850 1.00000

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