Mg2PaVO6

Alexandria ALEX

Alex-ID: agm004953258 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Mg2PaVO6

Alex-ID

agm004953258

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

120.01

Å³

晶胞参数 a

5.3674

晶胞参数 b

5.3679

晶胞参数 c

5.7213

α 角

62.03

β 角

62.04

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Mg2PaVO6

2.00 · 20.0%

1.00 · 10.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.0542

eV/atom

形成能

-3.2315

eV/atom

校正后总能量

-83.8711

原始总能量

-77.9754

电子结构

间接带隙

2.0113

直接带隙

2.1368

费米能级态密度

0.0000

总磁矩

2.0000

μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

MgPa2O6 MgV2O4 MgO

计算时间

2022-07-30 15:20:28.281151

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: agm004953258).

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 agm004953258
data_agm004953258
_cell_length_a     5.36737
_cell_length_b     5.36787
_cell_length_c     5.72127
_cell_angle_alpha  62.02901
_cell_angle_beta   62.04135
_cell_angle_gamma  59.99923
_cell_volume       120.01467
_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 0.52537 0.52540 0.42387 1.00000
  Mg2 Mg 0.02186 0.02161 0.93476 1.00000
  Pa1 Pa 0.81271 0.81271 0.56190 1.00000
  V1 V 0.31729 0.31734 0.04813 1.00000
  O1 O 0.60236 0.21845 0.25378 1.00000
  O2 O 0.21810 0.92539 0.25396 1.00000
  O3 O 0.92532 0.60251 0.25384 1.00000
  O4 O 0.40343 0.71030 0.76159 1.00000
  O5 O 0.71028 0.12464 0.76173 1.00000
  O6 O 0.12488 0.40325 0.76165 1.00000

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