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Ho3ErV4O12

Alexandria ALEX

Alex-ID: agm011680657 · 空间群: Pm (#6)

基础信息

化学式
Ho3ErV4O12
Alex-ID
agm011680657
元素数
4
位点数
20
空间群
Pm (#6)
晶系
monoclinic
体积
231.70
ų
晶胞参数 a
7.6283
Å
晶胞参数 b
5.3039
Å
晶胞参数 c
5.7266
Å
α 角
89.98
°
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
Ho3ErV4O12
Ho
3.00 · 15.0%
Er
1.00 · 5.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0001
eV/atom
形成能
-3.2936
eV/atom
校正后总能量
-180.1435
eV
原始总能量
-164.9880
eV

电子结构

间接带隙
1.5259
eV
直接带隙
1.5259
eV
费米能级态密度
-0.0001
总磁矩
8.0000
μB

其他信息

原型 ID

AB3C4D12_7_spg6

分解产物

ErVO3 HoVO3

计算时间

2024-04-23 02:05:57.825782

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: agm011680657).

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 agm011680657
data_agm011680657
_cell_length_a     7.62833
_cell_length_b     5.30390
_cell_length_c     5.72660
_cell_angle_alpha  89.98385
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.69742
_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
  Ho1 Ho 0.00000 0.97925 0.92903 1.00000
  Ho2 Ho 0.50000 0.47915 0.57062 1.00000
  Ho3 Ho 0.50000 0.02098 0.07108 1.00000
  Er1 Er 0.00000 0.52140 0.42853 1.00000
  V1 V 0.75037 0.00015 0.49998 1.00000
  V2 V 0.24977 0.49983 0.99996 1.00000
  V3 V 0.24963 0.00015 0.49998 1.00000
  V4 V 0.75023 0.49983 0.99996 1.00000
  O1 O 0.68968 0.19281 0.81229 1.00000
  O2 O 0.31071 0.30680 0.31190 1.00000
  O3 O 0.18886 0.80622 0.18844 1.00000
  O4 O 0.81145 0.69270 0.68706 1.00000
  O5 O 0.81114 0.80622 0.18844 1.00000
  O6 O 0.18855 0.69270 0.68706 1.00000
  O7 O 0.31032 0.19281 0.81229 1.00000
  O8 O 0.68929 0.30680 0.31190 1.00000
  O9 O 0.00000 0.37811 0.05042 1.00000
  O10 O 0.00000 0.12396 0.54893 1.00000
  O11 O 0.50000 0.62171 0.95087 1.00000
  O12 O 0.50000 0.87844 0.45125 1.00000
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