MgV4(PO5)4

Alexandria ALEX

Alex-ID: agm005288061 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MgV4(PO5)4

Alex-ID

agm005288061

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

344.39

Å³

晶胞参数 a

5.2297

晶胞参数 b

7.3441

晶胞参数 c

10.2380

α 角

70.59

β 角

74.91

γ 角

70.37

组成

元素组成（原子分数）

组成信息

化学式

MgV4(PO5)4

1.00 · 3.4%

4.00 · 13.8%

20.00 · 69.0%

能量与稳定性

凸包上方能量

0.0421

eV/atom

形成能

-2.5767

eV/atom

校正后总能量

-233.5971

原始总能量

-212.8233

电子结构

间接带隙

0.9438

直接带隙

0.9438

费米能级态密度

-0.0396

总磁矩

2.0000

μB

其他信息

原型 ID

AB4C4D20_5_spg2

分解产物

MgV2(PO5)2 VPO5

计算时间

2023-05-12 14:56:22.216419

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: agm005288061).

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 agm005288061
data_agm005288061
_cell_length_a     5.22968
_cell_length_b     7.34412
_cell_length_c     10.23801
_cell_angle_alpha  70.58663
_cell_angle_beta   74.91025
_cell_angle_gamma  70.37428
_cell_volume       344.38670
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.94915 0.73052 0.26902 1.00000
  V2 V 0.00000 0.50000 0.00000 1.00000
  V3 V 0.50000 0.00000 0.50000 1.00000
  V4 V 0.05085 0.26948 0.73098 1.00000
  P1 P 0.42155 0.56080 0.70300 1.00000
  P2 P 0.57845 0.43920 0.29700 1.00000
  P3 P 0.65836 0.94118 0.79962 1.00000
  P4 P 0.34164 0.05882 0.20038 1.00000
  O1 O 0.73624 0.47515 0.67797 1.00000
  O2 O 0.71901 0.54985 0.34668 1.00000
  O3 O 0.97230 0.32049 0.91707 1.00000
  O4 O 0.75387 0.71930 0.88170 1.00000
  O5 O 0.68979 0.44684 0.13959 1.00000
  O6 O 0.71141 0.96347 0.63976 1.00000
  O7 O 0.64318 0.21775 0.38440 1.00000
  O8 O 0.79807 0.83714 0.41396 1.00000
  O9 O 0.28099 0.45015 0.65332 1.00000
  O10 O 0.82207 0.06198 0.82918 1.00000
  O11 O 0.26376 0.52485 0.32203 1.00000
  O12 O 0.65469 0.97493 0.15345 1.00000
  O13 O 0.20193 0.16286 0.58604 1.00000
  O14 O 0.35682 0.78225 0.61560 1.00000
  O15 O 0.17793 0.93802 0.17082 1.00000
  O16 O 0.31021 0.55316 0.86041 1.00000
  O17 O 0.24613 0.28070 0.11830 1.00000
  O18 O 0.02770 0.67951 0.08293 1.00000
  O19 O 0.34531 0.02507 0.84655 1.00000
  O20 O 0.28859 0.03653 0.36024 1.00000

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