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V6Ga2Ge2P12O49

Alexandria ALEX

Alex-ID: agm010143065 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
V6Ga2Ge2P12O49
Alex-ID
agm010143065
元素数
5
位点数
71
空间群
R-3 (#148)
晶系
trigonal
体积
917.88
ų
晶胞参数 a
15.5769
Å
晶胞参数 b
15.5769
Å
晶胞参数 c
15.5769
Å
α 角
31.53
°
β 角
31.53
°
γ 角
31.53
°

组成

元素组成（原子分数）
组成信息
化学式
V6Ga2Ge2P12O49
V
6.00 · 8.5%
Ga
2.00 · 2.8%
Ge
2.00 · 2.8%
P
12.00 · 16.9%
O
49.00 · 69.0%

能量与稳定性

凸包上方能量
0.0302
eV/atom
形成能
-2.5394
eV/atom
校正后总能量
-558.1714
eV
原始总能量
-513.6672
eV

电子结构

间接带隙
0.0268
eV
直接带隙
0.0268
eV
费米能级态密度
15.0093
总磁矩
6.0000
μB

其他信息

原型 ID

A2B2C6D12E49_0_spg148

分解产物

VGeO4 VP2O7 GaPO4 GeO2

计算时间

2025-03-04 13:46:57.530888

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: agm010143065).

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 agm010143065
data_agm010143065
_cell_length_a     15.57687
_cell_length_b     15.57687
_cell_length_c     15.57687
_cell_angle_alpha  31.53384
_cell_angle_beta   31.53384
_cell_angle_gamma  31.53384
_cell_volume       917.87789
_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 0.34233 0.34233 0.34233 1.00000
  V2 V 0.93026 0.93026 0.93026 1.00000
  V3 V 0.75806 0.75806 0.75806 1.00000
  V4 V 0.24194 0.24194 0.24194 1.00000
  V5 V 0.06974 0.06974 0.06974 1.00000
  V6 V 0.65767 0.65767 0.65767 1.00000
  Ga1 Ga 0.17344 0.17344 0.17344 1.00000
  Ga2 Ga 0.82656 0.82656 0.82656 1.00000
  Ge1 Ge 0.46138 0.46138 0.46138 1.00000
  Ge2 Ge 0.53862 0.53862 0.53862 1.00000
  P1 P 0.15326 0.59076 0.88593 1.00000
  P2 P 0.59076 0.88593 0.15326 1.00000
  P3 P 0.40924 0.11407 0.84674 1.00000
  P4 P 0.00260 0.57645 0.29687 1.00000
  P5 P 0.29687 0.00260 0.57645 1.00000
  P6 P 0.84674 0.40924 0.11407 1.00000
  P7 P 0.70313 0.99740 0.42355 1.00000
  P8 P 0.42355 0.70313 0.99740 1.00000
  P9 P 0.11407 0.84674 0.40924 1.00000
  P10 P 0.99740 0.42355 0.70313 1.00000
  P11 P 0.57645 0.29687 0.00260 1.00000
  P12 P 0.88593 0.15326 0.59076 1.00000
  O1 O 0.34386 0.59965 0.71749 1.00000
  O2 O 0.34064 0.18145 0.93859 1.00000
  O3 O 0.22525 0.84597 0.06925 1.00000
  O4 O 0.71749 0.34386 0.59965 1.00000
  O5 O 0.03994 0.19610 0.38508 1.00000
  O6 O 0.93859 0.34064 0.18145 1.00000
  O7 O 0.95858 0.04941 0.70009 1.00000
  O8 O 0.80390 0.61492 0.96006 1.00000
  O9 O 0.47135 0.75446 0.82523 1.00000
  O10 O 0.28251 0.65614 0.40035 1.00000
  O11 O 0.49112 0.84667 0.56081 1.00000
  O12 O 0.96006 0.80390 0.61492 1.00000
  O13 O 0.82523 0.47135 0.75446 1.00000
  O14 O 0.84597 0.06925 0.22525 1.00000
  O15 O 0.04142 0.95059 0.29991 1.00000
  O16 O 0.19610 0.38508 0.03994 1.00000
  O17 O 0.15333 0.43919 0.50888 1.00000
  O18 O 0.52865 0.24554 0.17477 1.00000
  O19 O 0.81855 0.06141 0.65936 1.00000
  O20 O 0.40035 0.28251 0.65614 1.00000
  O21 O 0.84667 0.56081 0.49112 1.00000
  O22 O 0.75446 0.82523 0.47135 1.00000
  O23 O 0.65614 0.40035 0.28251 1.00000
  O24 O 0.50888 0.15333 0.43919 1.00000
  O25 O 0.18145 0.93859 0.34064 1.00000
  O26 O 0.61492 0.96006 0.80390 1.00000
  O27 O 0.59965 0.71749 0.34386 1.00000
  O28 O 0.94554 0.56314 0.70616 1.00000
  O29 O 0.70009 0.95858 0.04941 1.00000
  O30 O 0.29384 0.05446 0.43686 1.00000
  O31 O 0.50000 0.50000 0.50000 1.00000
  O32 O 0.93075 0.77475 0.15403 1.00000
  O33 O 0.95059 0.29991 0.04142 1.00000
  O34 O 0.43919 0.50888 0.15333 1.00000
  O35 O 0.06141 0.65936 0.81855 1.00000
  O36 O 0.06925 0.22525 0.84597 1.00000
  O37 O 0.29991 0.04142 0.95059 1.00000
  O38 O 0.70616 0.94554 0.56314 1.00000
  O39 O 0.04941 0.70009 0.95858 1.00000
  O40 O 0.15403 0.93075 0.77475 1.00000
  O41 O 0.05446 0.43686 0.29384 1.00000
  O42 O 0.43686 0.29384 0.05446 1.00000
  O43 O 0.24554 0.17477 0.52865 1.00000
  O44 O 0.65936 0.81855 0.06141 1.00000
  O45 O 0.56081 0.49112 0.84667 1.00000
  O46 O 0.77475 0.15403 0.93075 1.00000
  O47 O 0.17477 0.52865 0.24554 1.00000
  O48 O 0.38508 0.03994 0.19610 1.00000
  O49 O 0.56314 0.70616 0.94554 1.00000
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