MgTi3V5O16

Alexandria ALEX

Alex-ID: agm005242806 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MgTi3V5O16

Alex-ID

agm005242806

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

296.45

Å³

晶胞参数 a

5.9194

晶胞参数 b

5.9041

晶胞参数 c

9.8681

α 角

81.23

β 角

80.37

γ 角

61.03

组成

元素组成（原子分数）

组成信息

化学式

MgTi3V5O16

1.00 · 4.0%

3.00 · 12.0%

5.00 · 20.0%

16.00 · 64.0%

能量与稳定性

凸包上方能量

0.1130

eV/atom

形成能

-2.7973

eV/atom

校正后总能量

-220.1359

原始总能量

-200.4893

电子结构

间接带隙

1.1183

直接带隙

1.2197

费米能级态密度

-0.0115

总磁矩

7.0000

μB

其他信息

原型 ID

AB3C5D16_8_spg1

分解产物

V3O5 TiO2 MgVO3 VO2

计算时间

2023-05-10 11:10:42.794981

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: agm005242806).

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 agm005242806
data_agm005242806
_cell_length_a     5.91936
_cell_length_b     5.90413
_cell_length_c     9.86806
_cell_angle_alpha  81.23106
_cell_angle_beta   80.37453
_cell_angle_gamma  61.03046
_cell_volume       296.45383
_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 0.08505 0.10369 0.45074 1.00000
  Ti1 Ti 0.61893 0.09786 0.21355 1.00000
  Ti2 Ti 0.11618 0.62286 0.20274 1.00000
  Ti3 Ti 0.86852 0.87588 0.73491 1.00000
  V1 V 0.41280 0.42944 0.51719 1.00000
  V2 V 0.12748 0.13789 0.16672 1.00000
  V3 V 0.66574 0.66269 0.98549 1.00000
  V4 V 0.38569 0.89340 0.70965 1.00000
  V5 V 0.84981 0.40579 0.71962 1.00000
  O1 O 0.74115 0.24259 0.58809 1.00000
  O2 O 0.44364 0.41443 0.33703 1.00000
  O3 O 0.34621 0.31032 0.09781 1.00000
  O4 O 0.95994 0.94752 0.30092 1.00000
  O5 O 0.02745 0.04652 0.79979 1.00000
  O6 O 0.23355 0.75660 0.58288 1.00000
  O7 O 0.41269 0.97473 0.30896 1.00000
  O8 O 0.99257 0.41243 0.30581 1.00000
  O9 O 0.82550 0.80747 0.10113 1.00000
  O10 O 0.22249 0.25029 0.58821 1.00000
  O11 O 0.98752 0.55229 0.83300 1.00000
  O12 O 0.55177 0.98742 0.83807 1.00000
  O13 O 0.74235 0.74334 0.60895 1.00000
  O14 O 0.83679 0.30828 0.08571 1.00000
  O15 O 0.55367 0.53576 0.82741 1.00000
  O16 O 0.32604 0.80323 0.08991 1.00000

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