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HfSc2VO6

Alexandria ALEX

Alex-ID: agm004952002 · 空间群: R3 (#146)

基础信息

化学式
HfSc2VO6
Alex-ID
agm004952002
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
120.88
ų
晶胞参数 a
5.3787
Å
晶胞参数 b
5.3792
Å
晶胞参数 c
5.7371
Å
α 角
62.05
°
β 角
62.05
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
HfSc2VO6
Hf
1.00 · 10.0%
Sc
2.00 · 20.0%
V
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0462
eV/atom
形成能
-3.5654
eV/atom
校正后总能量
-97.1388
eV
原始总能量
-91.2430
eV

电子结构

间接带隙
1.8495
eV
直接带隙
2.0202
eV
费米能级态密度
0.0000
总磁矩
3.0000
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Sc3VO6 HfO2 V

计算时间

2022-07-31 04:18:42.804478

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: agm004952002).

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 agm004952002
data_agm004952002
_cell_length_a     5.37872
_cell_length_b     5.37919
_cell_length_c     5.73707
_cell_angle_alpha  62.04908
_cell_angle_beta   62.05165
_cell_angle_gamma  60.00276
_cell_volume       120.88344
_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
  Hf1 Hf 0.31220 0.31217 0.06346 1.00000
  Sc1 Sc 0.51951 0.51946 0.44157 1.00000
  Sc2 Sc 0.02328 0.02328 0.93013 1.00000
  V1 V 0.81613 0.81615 0.55161 1.00000
  O1 O 0.60552 0.22084 0.25006 1.00000
  O2 O 0.22072 0.92369 0.25023 1.00000
  O3 O 0.92360 0.60550 0.25007 1.00000
  O4 O 0.40475 0.71052 0.75942 1.00000
  O5 O 0.71050 0.12533 0.75940 1.00000
  O6 O 0.12538 0.40466 0.75924 1.00000
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