V11CoSe16

Alexandria ALEX

Alex-ID: agm008239221 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

V11CoSe16

Alex-ID

agm008239221

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

503.66

Å³

晶胞参数 a

6.8195

晶胞参数 b

6.8195

晶胞参数 c

22.3495

α 角

84.77

β 角

95.23

γ 角

150.87

组成

元素组成（原子分数）

组成信息

化学式

V11CoSe16

11.00 · 39.3%

1.00 · 3.6%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0136

eV/atom

形成能

-0.6895

eV/atom

校正后总能量

-182.5852

原始总能量

-182.5852

电子结构

间接带隙

0.0000

直接带隙

0.0011

费米能级态密度

12.4387

总磁矩

7.4812

μB

其他信息

原型 ID

AB11C16_2_spg12

分解产物

V7Se12 V3Se4 Co

计算时间

2025-01-25 10:09:38

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: agm008239221).

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 agm008239221
data_agm008239221
_cell_length_a     6.81951
_cell_length_b     6.81951
_cell_length_c     22.34946
_cell_angle_alpha  84.77125
_cell_angle_beta   95.22875
_cell_angle_gamma  150.87314
_cell_volume       503.66413
_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 0.56894 0.43106 0.83069 1.00000
  V2 V 0.32281 0.67719 0.58016 1.00000
  V3 V 0.07592 0.92408 0.32835 1.00000
  V4 V 0.82698 0.17302 0.07538 1.00000
  V5 V 0.17302 0.82698 0.92462 1.00000
  V6 V 0.92408 0.07592 0.67165 1.00000
  V7 V 0.67719 0.32281 0.41984 1.00000
  V8 V 0.43106 0.56894 0.16931 1.00000
  V9 V 0.74700 0.25300 0.75175 1.00000
  V10 V 0.50000 0.50000 0.50000 1.00000
  V11 V 0.25300 0.74700 0.24825 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.99179 0.00821 0.89124 1.00000
  Se2 Se 0.74157 0.25843 0.63821 1.00000
  Se3 Se 0.49588 0.50412 0.38683 1.00000
  Se4 Se 0.24853 0.75147 0.13564 1.00000
  Se5 Se 0.75147 0.24853 0.86436 1.00000
  Se6 Se 0.50412 0.49588 0.61317 1.00000
  Se7 Se 0.25843 0.74157 0.36179 1.00000
  Se8 Se 0.00821 0.99179 0.10876 1.00000
  Se9 Se 0.39248 0.60752 0.75702 1.00000
  Se10 Se 0.14600 0.85400 0.50530 1.00000
  Se11 Se 0.89964 0.10036 0.25432 1.00000
  Se12 Se 0.64103 0.35897 0.00647 1.00000
  Se13 Se 0.35897 0.64103 0.99353 1.00000
  Se14 Se 0.10036 0.89964 0.74568 1.00000
  Se15 Se 0.85400 0.14600 0.49470 1.00000
  Se16 Se 0.60752 0.39248 0.24298 1.00000

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