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AlV8Co3O16

Alexandria ALEX

Alex-ID: agm021049934 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
AlV8Co3O16
Alex-ID
agm021049934
元素数
4
位点数
28
空间群
R3m (#160)
晶系
trigonal
体积
311.24
ų
晶胞参数 a
10.3960
Å
晶胞参数 b
10.3960
Å
晶胞参数 c
10.3960
Å
α 角
33.88
°
β 角
33.88
°
γ 角
33.88
°

组成

元素组成（原子分数）
组成信息
化学式
AlV8Co3O16
Al
1.00 · 3.6%
V
8.00 · 28.6%
Co
3.00 · 10.7%
O
16.00 · 57.1%

能量与稳定性

凸包上方能量
0.0462
eV/atom
形成能
-2.3023
eV/atom
校正后总能量
-241.8627
eV
原始总能量
-211.5481
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
8.9702
总磁矩
26.0000
μB

其他信息

原型 ID

AB3C8D16_0_spg160

分解产物

Al2CoO4 V2O3 V2CoO4 Co

计算时间

2025-01-02 22:59:20

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: agm021049934).

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 agm021049934
data_agm021049934
_cell_length_a     10.39597
_cell_length_b     10.39597
_cell_length_c     10.39597
_cell_angle_alpha  33.88429
_cell_angle_beta   33.88429
_cell_angle_gamma  33.88429
_cell_volume       311.23582
_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
  Al1 Al 0.31103 0.31103 0.31103 1.00000
  V1 V 0.00039 0.00039 0.00039 1.00000
  V2 V 0.49917 0.49917 0.49917 1.00000
  V3 V 0.74855 0.74855 0.25410 1.00000
  V4 V 0.24882 0.24882 0.74903 1.00000
  V5 V 0.74855 0.25410 0.74855 1.00000
  V6 V 0.24882 0.74903 0.24882 1.00000
  V7 V 0.25410 0.74855 0.74855 1.00000
  V8 V 0.74903 0.24882 0.24882 1.00000
  Co1 Co 0.81221 0.81221 0.81221 1.00000
  Co2 Co 0.18710 0.18710 0.18710 1.00000
  Co3 Co 0.68881 0.68881 0.68881 1.00000
  O1 O 0.88100 0.88100 0.88100 1.00000
  O2 O 0.37268 0.37268 0.37268 1.00000
  O3 O 0.12456 0.12456 0.62070 1.00000
  O4 O 0.60856 0.60856 0.14942 1.00000
  O5 O 0.12456 0.62070 0.12456 1.00000
  O6 O 0.60856 0.14942 0.60856 1.00000
  O7 O 0.62070 0.12456 0.12456 1.00000
  O8 O 0.14942 0.60856 0.60856 1.00000
  O9 O 0.62111 0.62111 0.62111 1.00000
  O10 O 0.12012 0.12012 0.12012 1.00000
  O11 O 0.39086 0.39086 0.84948 1.00000
  O12 O 0.88896 0.88896 0.35675 1.00000
  O13 O 0.39086 0.84948 0.39086 1.00000
  O14 O 0.88896 0.35675 0.88896 1.00000
  O15 O 0.84948 0.39086 0.39086 1.00000
  O16 O 0.35675 0.88896 0.88896 1.00000
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