MgTi3V5O16

Alexandria ALEX

Alex-ID: agm005282846 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MgTi3V5O16

Alex-ID

agm005282846

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

296.90

Å³

晶胞参数 a

5.9099

晶胞参数 b

5.9923

晶胞参数 c

9.6396

α 角

90.66

β 角

90.57

γ 角

119.55

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

0.1323

eV/atom

形成能

-2.7780

eV/atom

校正后总能量

-219.6539

原始总能量

-200.0072

电子结构

间接带隙

0.7517

直接带隙

0.8224

费米能级态密度

-0.1508

总磁矩

7.0000

μB

其他信息

原型 ID

AB3C5D16_9_spg1

分解产物

V3O5 TiO2 MgVO3 VO2

计算时间

2023-05-10 11:20:22.420458

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: agm005282846).

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 agm005282846
data_agm005282846
_cell_length_a     5.90991
_cell_length_b     5.99228
_cell_length_c     9.63962
_cell_angle_alpha  90.66211
_cell_angle_beta   90.56888
_cell_angle_gamma  119.55230
_cell_volume       296.89714
_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 0.00573 0.97842 0.49030 1.00000
  Ti1 Ti 0.33878 0.13355 0.18597 1.00000
  Ti2 Ti 0.88117 0.23345 0.20239 1.00000
  Ti3 Ti 0.20241 0.31936 0.72514 1.00000
  V1 V 0.68001 0.33350 0.48510 1.00000
  V2 V 0.80166 0.66558 0.20842 1.00000
  V3 V 0.35741 0.67799 0.99041 1.00000
  V4 V 0.64447 0.83958 0.71628 1.00000
  V5 V 0.10710 0.75438 0.75057 1.00000
  O1 O 0.33542 0.17868 0.59838 1.00000
  O2 O 0.52548 0.07452 0.32505 1.00000
  O3 O 0.66866 0.34138 0.09840 1.00000
  O4 O 0.01004 0.01915 0.29503 1.00000
  O5 O 0.99378 0.99475 0.81127 1.00000
  O6 O 0.83225 0.14829 0.59204 1.00000
  O7 O 0.56573 0.52605 0.33446 1.00000
  O8 O 0.97583 0.49309 0.32737 1.00000
  O9 O 0.18888 0.34527 0.10082 1.00000
  O10 O 0.83299 0.66572 0.60157 1.00000
  O11 O 0.02192 0.48998 0.85735 1.00000
  O12 O 0.48084 0.52619 0.84597 1.00000
  O13 O 0.29279 0.64215 0.62872 1.00000
  O14 O 0.15670 0.81695 0.10000 1.00000
  O15 O 0.43905 0.93323 0.85204 1.00000
  O16 O 0.65033 0.83752 0.09979 1.00000

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