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Sr4HoV3O12

Alexandria ALEX

Alex-ID: agm004704591 · 空间群: Im-3m (#229)

Alexandria Database API

基础信息

化学式
Sr4HoV3O12
Alex-ID
agm004704591
元素数
4
位点数
20
空间群
Im-3m (#229)
晶系
cubic
体积
257.77
ų
晶胞参数 a
6.9441
Å
晶胞参数 b
6.9441
Å
晶胞参数 c
6.9441
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Sr4HoV3O12
Sr
4.00 · 20.0%
Ho
1.00 · 5.0%
V
3.00 · 15.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1005
eV/atom
形成能
-3.0094
eV/atom
校正后总能量
-158.3784
eV
原始总能量
-144.9050
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.9843
总磁矩
2.0000
μB

其他信息

原型 ID

AB3C4D12_9_spg229

分解产物

Sr3V2O7 SrVO3 Sr9HoV7O28 Ho2O3

计算时间

2022-07-03 16:10:37.170910

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: agm004704591).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm004704591
data_agm004704591
_cell_length_a     6.94411
_cell_length_b     6.94411
_cell_length_c     6.94411
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       257.76691
_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 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.50000 1.00000
  Sr3 Sr 0.50000 0.00000 0.00000 1.00000
  Sr4 Sr 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  V3 V 0.00000 0.50000 0.50000 1.00000
  O1 O 0.25000 0.50000 0.75000 1.00000
  O2 O 0.73120 1.00000 0.73120 1.00000
  O3 O 0.26880 0.00000 0.26880 1.00000
  O4 O 0.75000 0.50000 0.25000 1.00000
  O5 O 0.73120 0.73120 1.00000 1.00000
  O6 O 0.26880 0.26880 0.00000 1.00000
  O7 O 0.75000 0.25000 0.50000 1.00000
  O8 O 0.25000 0.75000 0.50000 1.00000
  O9 O 0.50000 0.25000 0.75000 1.00000
  O10 O 1.00000 0.73120 0.73120 1.00000
  O11 O 0.50000 0.75000 0.25000 1.00000
  O12 O 0.00000 0.26880 0.26880 1.00000
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