K2VAsCO7

Alexandria ALEX

Alex-ID: agm010902441 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

K2VAsCO7

Alex-ID

agm010902441

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

392.96

Å³

晶胞参数 a

5.6957

晶胞参数 b

6.9073

晶胞参数 c

9.9956

α 角

90.00

β 角

92.18

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2VAsCO7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0073

eV/atom

形成能

-2.1214

eV/atom

校正后总能量

-170.7212

原始总能量

-157.5251

电子结构

间接带隙

2.1620

直接带隙

2.2639

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

ABCD2E7_8_spg11

分解产物

K2VAsCO7

计算时间

2025-01-17 20:25:50

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: agm010902441).

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 agm010902441
data_agm010902441
_cell_length_a     5.69571
_cell_length_b     6.90734
_cell_length_c     9.99558
_cell_angle_alpha  90.00000
_cell_angle_beta   92.18117
_cell_angle_gamma  90.00000
_cell_volume       392.96381
_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
  K1 K 0.74875 0.52010 0.72231 1.00000
  K2 K 0.74875 0.97990 0.72231 1.00000
  K3 K 0.25125 0.47990 0.27769 1.00000
  K4 K 0.25125 0.02010 0.27769 1.00000
  V1 V 0.79030 0.75000 0.14332 1.00000
  V2 V 0.20970 0.25000 0.85668 1.00000
  As1 As 0.28354 0.75000 0.93325 1.00000
  As2 As 0.71646 0.25000 0.06675 1.00000
  C1 C 0.26397 0.25000 0.60910 1.00000
  C2 C 0.73603 0.75000 0.39090 1.00000
  O1 O 0.70246 0.75000 0.51392 1.00000
  O2 O 0.29754 0.25000 0.48608 1.00000
  O3 O 0.05613 0.25000 0.66249 1.00000
  O4 O 0.94387 0.75000 0.33751 1.00000
  O5 O 0.43799 0.25000 0.70180 1.00000
  O6 O 0.56201 0.75000 0.29820 1.00000
  O7 O 0.87478 0.25000 0.92272 1.00000
  O8 O 0.12522 0.75000 0.07728 1.00000
  O9 O 0.58419 0.75000 0.96623 1.00000
  O10 O 0.41581 0.25000 0.03377 1.00000
  O11 O 0.21441 0.95136 0.83724 1.00000
  O12 O 0.21441 0.54864 0.83724 1.00000
  O13 O 0.78559 0.45136 0.16276 1.00000
  O14 O 0.78559 0.04864 0.16276 1.00000

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