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Mg3V8CoO16

Alexandria ALEX

Alex-ID: agm021017978 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
Mg3V8CoO16
Alex-ID
agm021017978
元素数
4
位点数
28
空间群
R3m (#160)
晶系
trigonal
体积
314.74
ų
晶胞参数 a
10.5101
Å
晶胞参数 b
10.5101
Å
晶胞参数 c
10.5101
Å
α 角
33.49
°
β 角
33.49
°
γ 角
33.49
°

组成

元素组成（原子分数）
组成信息
化学式
Mg3V8CoO16
Mg
3.00 · 10.7%
V
8.00 · 28.6%
Co
1.00 · 3.6%
O
16.00 · 57.1%

能量与稳定性

凸包上方能量
0.0121
eV/atom
形成能
-2.5321
eV/atom
校正后总能量
-235.0866
eV
原始总能量
-208.5200
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
12.9637
总磁矩
19.0000
μB

其他信息

原型 ID

AB3C8D16_0_spg160

分解产物

MgVO3 MgV2O4 V2O3 Co

计算时间

2025-01-27 12:50:20

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: agm021017978).

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 agm021017978
data_agm021017978
_cell_length_a     10.51012
_cell_length_b     10.51012
_cell_length_c     10.51012
_cell_angle_alpha  33.48507
_cell_angle_beta   33.48507
_cell_angle_gamma  33.48507
_cell_volume       314.73944
_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
  Mg1 Mg 0.81258 0.81258 0.81258 1.00000
  Mg2 Mg 0.18782 0.18782 0.18782 1.00000
  Mg3 Mg 0.68749 0.68749 0.68749 1.00000
  V1 V 0.00054 0.00054 0.00054 1.00000
  V2 V 0.50001 0.50001 0.50001 1.00000
  V3 V 0.74965 0.74965 0.25080 1.00000
  V4 V 0.25000 0.25000 0.75051 1.00000
  V5 V 0.74965 0.25080 0.74965 1.00000
  V6 V 0.25000 0.75051 0.25000 1.00000
  V7 V 0.25080 0.74965 0.74965 1.00000
  V8 V 0.75051 0.25000 0.25000 1.00000
  Co1 Co 0.31254 0.31254 0.31254 1.00000
  O1 O 0.88058 0.88058 0.88058 1.00000
  O2 O 0.38056 0.38056 0.38056 1.00000
  O3 O 0.11067 0.11067 0.65037 1.00000
  O4 O 0.61093 0.61093 0.14971 1.00000
  O5 O 0.11067 0.65037 0.11067 1.00000
  O6 O 0.61093 0.14971 0.61093 1.00000
  O7 O 0.65037 0.11067 0.11067 1.00000
  O8 O 0.14971 0.61093 0.61093 1.00000
  O9 O 0.61961 0.61961 0.61961 1.00000
  O10 O 0.11985 0.11985 0.11985 1.00000
  O11 O 0.38933 0.38933 0.85010 1.00000
  O12 O 0.88938 0.88938 0.35096 1.00000
  O13 O 0.38933 0.85010 0.38933 1.00000
  O14 O 0.88938 0.35096 0.88938 1.00000
  O15 O 0.85010 0.38933 0.38933 1.00000
  O16 O 0.35096 0.88938 0.88938 1.00000
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