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ScV2O2

Alexandria ALEX

Alex-ID: agm005240010 · 空间群: I4_1/amd (#141)

基础信息

化学式
ScV2O2
Alex-ID
agm005240010
元素数
3
位点数
20
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
340.69
ų
晶胞参数 a
7.6232
Å
晶胞参数 b
7.6232
Å
晶胞参数 c
7.6232
Å
α 角
108.44
°
β 角
108.44
°
γ 角
111.56
°

组成

元素组成(原子分数)
组成信息
化学式
ScV2O2
Sc
4.00 · 20.0%
V
8.00 · 40.0%
O
8.00 · 40.0%

能量与稳定性

凸包上方能量
1.2632
eV/atom
形成能
-1.1395
eV/atom
校正后总能量
-160.7308
eV
原始总能量
-141.6565
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
3.8734
总磁矩
24.4920
μB

其他信息

原型 ID

AB2C2_1035_spg141

分解产物

Sc3VO6 V

计算时间

2023-05-08 08:20:32.088938

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: agm005240010).

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 agm005240010
data_agm005240010
_cell_length_a     7.62323
_cell_length_b     7.62323
_cell_length_c     7.62323
_cell_angle_alpha  108.43901
_cell_angle_beta   108.43901
_cell_angle_gamma  111.55597
_cell_volume       340.69151
_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
  Sc1 Sc 0.12500 0.87500 0.25000 1.00000
  Sc2 Sc 0.62500 0.87500 0.75000 1.00000
  Sc3 Sc 0.12500 0.37500 0.25000 1.00000
  Sc4 Sc 0.12500 0.87500 0.75000 1.00000
  V1 V 0.18877 0.51576 0.67301 1.00000
  V2 V 0.84274 0.51576 0.32699 1.00000
  V3 V 0.76576 0.59274 0.82699 1.00000
  V4 V 0.40726 0.23424 0.17301 1.00000
  V5 V 0.06123 0.23424 0.82699 1.00000
  V6 V 0.76576 0.93877 0.17301 1.00000
  V7 V 0.48424 0.15726 0.67301 1.00000
  V8 V 0.48424 0.81123 0.32699 1.00000
  O1 O 0.51822 0.66691 0.85131 1.00000
  O2 O 0.81560 0.66691 0.14869 1.00000
  O3 O 0.91691 0.56560 0.64869 1.00000
  O4 O 0.43440 0.08309 0.35131 1.00000
  O5 O 0.73178 0.08309 0.64869 1.00000
  O6 O 0.91691 0.26822 0.35131 1.00000
  O7 O 0.33309 0.18440 0.85131 1.00000
  O8 O 0.33309 0.48178 0.14869 1.00000
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