MgV2(PO5)2

Alexandria ALEX

Alex-ID: agm003239205 · 空间群: Fdd2 (#43)

Alexandria Database API

基础信息

化学式

MgV2(PO5)2

Alex-ID

agm003239205

元素数

位点数

空间群

Fdd2 (#43)

晶系

orthorhombic

体积

329.79

Å³

晶胞参数 a

9.8232

晶胞参数 b

8.7962

晶胞参数 c

6.7358

α 角

77.20

β 角

60.83

γ 角

41.96

组成

元素组成（原子分数）

组成信息

化学式

MgV2(PO5)2

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.0680

eV/atom

形成能

-2.6573

eV/atom

校正后总能量

-240.1848

原始总能量

-219.4110

电子结构

间接带隙

1.7485

直接带隙

1.7485

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

AB2C2D10_45_spg43

分解产物

MgV2(PO5)2

计算时间

2021-12-23 21:25:16.349934

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: agm003239205).

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 agm003239205
data_agm003239205
_cell_length_a     9.82322
_cell_length_b     8.79615
_cell_length_c     6.73581
_cell_angle_alpha  77.20263
_cell_angle_beta   60.83285
_cell_angle_gamma  41.96452
_cell_volume       329.79137
_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 0.02266 0.47734 0.47734 1.00000
  Mg2 Mg 0.77266 0.22734 0.22734 1.00000
  V1 V 0.39020 0.34602 0.88212 1.00000
  V2 V 0.38165 0.88212 0.34602 1.00000
  V3 V 0.90398 0.85980 0.86835 1.00000
  V4 V 0.36788 0.86835 0.85980 1.00000
  P1 P 0.95707 0.45673 0.03387 1.00000
  P2 P 0.79327 0.29293 0.69767 1.00000
  P3 P 0.55233 0.03387 0.45673 1.00000
  P4 P 0.21613 0.69767 0.29293 1.00000
  O1 O 0.43414 0.24977 0.60202 1.00000
  O2 O 0.32816 0.83748 0.65688 1.00000
  O3 O 0.41983 0.61002 0.30386 1.00000
  O4 O 0.64798 0.53593 0.81586 1.00000
  O5 O 0.75710 0.96303 0.22342 1.00000
  O6 O 0.36200 0.11409 0.41914 1.00000
  O7 O 0.41252 0.92184 0.07252 1.00000
  O8 O 0.17748 0.65688 0.83748 1.00000
  O9 O 0.59312 0.07252 0.92184 1.00000
  O10 O 0.28697 0.49290 0.19355 1.00000
  O11 O 0.71407 0.60202 0.24977 1.00000
  O12 O 0.02658 0.19355 0.49290 1.00000
  O13 O 0.05645 0.22342 0.96303 1.00000
  O14 O 0.13591 0.88800 0.14523 1.00000
  O15 O 0.10477 0.41914 0.11409 1.00000
  O16 O 0.83086 0.14523 0.88800 1.00000
  O17 O 0.94614 0.58371 0.83017 1.00000
  O18 O 0.66629 0.30386 0.61002 1.00000
  O19 O 0.00023 0.81586 0.53593 1.00000
  O20 O 0.63998 0.83017 0.58371 1.00000

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