导航

HEAS Data Platform · 材料科学计算数据库

HfScV2O6

Alexandria ALEX

Alex-ID: agm004952003 · 空间群: R3 (#146)

基础信息

化学式
HfScV2O6
Alex-ID
agm004952003
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
117.20
ų
晶胞参数 a
5.3049
Å
晶胞参数 b
5.3055
Å
晶胞参数 c
5.7007
Å
α 角
62.28
°
β 角
62.26
°
γ 角
60.01
°

组成

元素组成(原子分数)
组成信息
化学式
HfScV2O6
Hf
1.00 · 10.0%
Sc
1.00 · 10.0%
V
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0323
eV/atom
形成能
-3.2087
eV/atom
校正后总能量
-96.3586
eV
原始总能量
-88.7808
eV

电子结构

间接带隙
0.9432
eV
直接带隙
1.0620
eV
费米能级态密度
-0.0553
总磁矩
5.0000
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Sc3VO6 HfO2 V2O3 V

计算时间

2022-07-31 05:27:12.726336

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: agm004952003).

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 agm004952003
data_agm004952003
_cell_length_a     5.30488
_cell_length_b     5.30546
_cell_length_c     5.70073
_cell_angle_alpha  62.28315
_cell_angle_beta   62.25859
_cell_angle_gamma  60.00694
_cell_volume       117.19837
_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 0.31231 0.31224 0.06310 1.00000
  Sc1 Sc 0.81199 0.81190 0.56434 1.00000
  V1 V 0.51625 0.51621 0.45129 1.00000
  V2 V 0.01701 0.01691 0.94909 1.00000
  O1 O 0.60553 0.23076 0.25045 1.00000
  O2 O 0.23071 0.91327 0.25037 1.00000
  O3 O 0.91318 0.60575 0.25035 1.00000
  O4 O 0.42427 0.70672 0.74542 1.00000
  O5 O 0.70686 0.12356 0.74538 1.00000
  O6 O 0.12347 0.42427 0.74542 1.00000
获取直接链接