MgV4(H4O7)2

Alexandria ALEX

Alex-ID: agm005263864 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MgV4(H4O7)2

Alex-ID

agm005263864

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

311.04

Å³

晶胞参数 a

6.4164

晶胞参数 b

6.6363

晶胞参数 c

8.0622

α 角

87.41

β 角

67.63

γ 角

78.62

组成

元素组成（原子分数）

组成信息

化学式

MgV4(H4O7)2

1.00 · 3.7%

4.00 · 14.8%

8.00 · 29.6%

14.00 · 51.9%

能量与稳定性

凸包上方能量

0.0094

eV/atom

形成能

-2.0018

eV/atom

校正后总能量

-187.4496

原始总能量

-170.8895

电子结构

间接带隙

2.1021

直接带隙

2.2440

费米能级态密度

0.0000

总磁矩

2.0000

μB

其他信息

原型 ID

AB4C8D14_0_spg2

分解产物

V4O9 Mg2V2O7 VO2 H2O

计算时间

2023-05-11 01:00:20.089836

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: agm005263864).

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 agm005263864
data_agm005263864
_cell_length_a     6.41639
_cell_length_b     6.63632
_cell_length_c     8.06218
_cell_angle_alpha  87.41303
_cell_angle_beta   67.62567
_cell_angle_gamma  78.61735
_cell_volume       311.03861
_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 0.50000 0.50000 1.00000
  V1 V 0.77681 0.16769 0.09754 1.00000
  V2 V 0.22319 0.83231 0.90246 1.00000
  V3 V 0.71993 0.68368 0.97171 1.00000
  V4 V 0.28007 0.31632 0.02829 1.00000
  H1 H 0.75402 0.21185 0.69672 1.00000
  H2 H 0.24598 0.78815 0.30328 1.00000
  H3 H 0.79698 0.16735 0.49285 1.00000
  H4 H 0.20302 0.83265 0.50715 1.00000
  H5 H 0.70465 0.58154 0.32865 1.00000
  H6 H 0.29535 0.41846 0.67135 1.00000
  H7 H 0.58766 0.72238 0.51134 1.00000
  H8 H 0.41234 0.27762 0.48866 1.00000
  O1 O 0.74945 0.47216 0.10312 1.00000
  O2 O 0.25055 0.52784 0.89688 1.00000
  O3 O 0.11658 0.12841 0.00315 1.00000
  O4 O 0.88342 0.87159 0.99685 1.00000
  O5 O 0.57368 0.20689 0.96302 1.00000
  O6 O 0.42632 0.79311 0.03698 1.00000
  O7 O 0.66239 0.13600 0.31647 1.00000
  O8 O 0.33761 0.86400 0.68353 1.00000
  O9 O 0.82284 0.61083 0.75713 1.00000
  O10 O 0.17716 0.38917 0.24287 1.00000
  O11 O 0.85195 0.23145 0.57192 1.00000
  O12 O 0.14805 0.76855 0.42808 1.00000
  O13 O 0.73221 0.64050 0.42638 1.00000
  O14 O 0.26779 0.35950 0.57362 1.00000

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