V4Cu9(ClO9)2

Alexandria ALEX

Alex-ID: agm003241978 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

V4Cu9(ClO9)2

Alex-ID

agm003241978

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

462.29

Å³

晶胞参数 a

6.5338

晶胞参数 b

8.3917

晶胞参数 c

9.3416

α 角

104.94

β 角

96.34

γ 角

107.43

组成

元素组成（原子分数）

组成信息

化学式

V4Cu9(ClO9)2

4.00 · 12.1%

9.00 · 27.3%

2.00 · 6.1%

18.00 · 54.5%

能量与稳定性

凸包上方能量

0.0147

eV/atom

形成能

-1.4882

eV/atom

校正后总能量

-214.7791

原始总能量

-195.4098

电子结构

间接带隙

0.0000

直接带隙

0.0123

费米能级态密度

9.0707

总磁矩

2.8304

μB

其他信息

原型 ID

A2B4C9D18_1_spg2

分解产物

V2CuO6 CuCl2 CuO

计算时间

2021-12-17 03:13:54.127397

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: agm003241978).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003241978
data_agm003241978
_cell_length_a     6.53378
_cell_length_b     8.39175
_cell_length_c     9.34162
_cell_angle_alpha  104.93645
_cell_angle_beta   96.33698
_cell_angle_gamma  107.43186
_cell_volume       462.28520
_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
  V1 V 0.11214 0.58491 0.35271 1.00000
  V2 V 0.88786 0.41509 0.64729 1.00000
  V3 V 0.67778 0.75138 0.14949 1.00000
  V4 V 0.32222 0.24862 0.85051 1.00000
  Cu1 Cu 0.85454 0.27191 0.96393 1.00000
  Cu2 Cu 0.14546 0.72809 0.03607 1.00000
  Cu3 Cu 0.58204 0.45498 0.35592 1.00000
  Cu4 Cu 0.41796 0.54502 0.64408 1.00000
  Cu5 Cu 0.83305 0.17007 0.31121 1.00000
  Cu6 Cu 0.16695 0.82993 0.68879 1.00000
  Cu7 Cu 0.50000 0.00000 0.00000 1.00000
  Cu8 Cu 0.00000 0.00000 0.00000 1.00000
  Cu9 Cu 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.34985 0.13288 0.26963 1.00000
  Cl2 Cl 0.65015 0.86712 0.73037 1.00000
  O1 O 0.61030 0.56406 0.19562 1.00000
  O2 O 0.38970 0.43594 0.80438 1.00000
  O3 O 0.86179 0.40890 0.33980 1.00000
  O4 O 0.13821 0.59110 0.66020 1.00000
  O5 O 0.65792 0.46290 0.57859 1.00000
  O6 O 0.34208 0.53710 0.42141 1.00000
  O7 O 0.91024 0.21838 0.53213 1.00000
  O8 O 0.08976 0.78162 0.46787 1.00000
  O9 O 0.88258 0.40639 0.82669 1.00000
  O10 O 0.11742 0.59361 0.17331 1.00000
  O11 O 0.12397 0.22917 0.96639 1.00000
  O12 O 0.87603 0.77083 0.03361 1.00000
  O13 O 0.80524 0.11037 0.09524 1.00000
  O14 O 0.19476 0.88963 0.90476 1.00000
  O15 O 0.54668 0.21586 0.94913 1.00000
  O16 O 0.45332 0.78414 0.05087 1.00000
  O17 O 0.79134 0.93416 0.31602 1.00000
  O18 O 0.20866 0.06584 0.68398 1.00000

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