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CsSrV2O6

Alexandria ALEX

Alex-ID: agm004945596 · 空间群: C2/c (#15)

基础信息

化学式
CsSrV2O6
Alex-ID
agm004945596
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
365.09
ų
晶胞参数 a
7.8491
Å
晶胞参数 b
7.8491
Å
晶胞参数 c
6.0450
Å
α 角
98.06
°
β 角
98.06
°
γ 角
89.18
°

组成

元素组成(原子分数)
组成信息
化学式
CsSrV2O6
Cs
2.00 · 10.0%
Sr
2.00 · 10.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0934
eV/atom
形成能
-2.6177
eV/atom
校正后总能量
-153.4196
eV
原始总能量
-138.2642
eV

电子结构

间接带隙
0.0107
eV
直接带隙
0.0255
eV
费米能级态密度
3.8647
总磁矩
2.0000
μB

其他信息

原型 ID

ABC2D6_486_spg15

分解产物

Cs2V4O9 Cs2V3O8 CsSr10V7O28 Cs2SrV2O7

计算时间

2022-07-31 13:20:16.857785

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: agm004945596).

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 agm004945596
data_agm004945596
_cell_length_a     7.84907
_cell_length_b     7.84907
_cell_length_c     6.04495
_cell_angle_alpha  98.05934
_cell_angle_beta   98.05934
_cell_angle_gamma  89.17631
_cell_volume       365.09106
_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
  Cs1 Cs 0.17706 0.82294 0.25000 1.00000
  Cs2 Cs 0.82294 0.17706 0.75000 1.00000
  Sr1 Sr 0.60989 0.39011 0.25000 1.00000
  Sr2 Sr 0.39011 0.60989 0.75000 1.00000
  V1 V 0.30554 0.14006 0.79601 1.00000
  V2 V 0.85994 0.69446 0.70399 1.00000
  V3 V 0.69446 0.85994 0.20399 1.00000
  V4 V 0.14006 0.30554 0.29601 1.00000
  O1 O 0.93042 0.37259 0.24576 1.00000
  O2 O 0.62741 0.06958 0.25424 1.00000
  O3 O 0.06958 0.62741 0.75424 1.00000
  O4 O 0.37259 0.93042 0.74576 1.00000
  O5 O 0.18073 0.16502 0.03680 1.00000
  O6 O 0.83498 0.81927 0.46320 1.00000
  O7 O 0.81927 0.83498 0.96320 1.00000
  O8 O 0.16502 0.18073 0.53680 1.00000
  O9 O 0.30179 0.46114 0.35525 1.00000
  O10 O 0.53886 0.69821 0.14475 1.00000
  O11 O 0.69821 0.53886 0.64475 1.00000
  O12 O 0.46114 0.30179 0.85525 1.00000
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