MgV12(BO5)4

Alexandria ALEX

Alex-ID: agm005223260 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

MgV12(BO5)4

Alex-ID

agm005223260

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

400.64

Å³

晶胞参数 a

3.1665

晶胞参数 b

9.7539

晶胞参数 c

12.9737

α 角

88.95

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

MgV12(BO5)4

1.00 · 2.7%

12.00 · 32.4%

4.00 · 10.8%

20.00 · 54.1%

能量与稳定性

凸包上方能量

0.1500

eV/atom

形成能

-2.2985

eV/atom

校正后总能量

-321.9380

原始总能量

-287.7082

电子结构

间接带隙

0.0585

直接带隙

0.0769

费米能级态密度

3.9038

总磁矩

34.0002

μB

其他信息

原型 ID

AB4C12D20_0_spg6

分解产物

V2O3 VBO3 Mg2B2O5 VB

计算时间

2024-10-20 14:24:03

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: agm005223260).

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 agm005223260
data_agm005223260
_cell_length_a     3.16651
_cell_length_b     9.75391
_cell_length_c     12.97374
_cell_angle_alpha  88.94998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       400.63791
_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 0.50000 0.23908 0.76912 1.00000
  V1 V 0.50000 0.01387 0.21792 1.00000
  V2 V 0.50000 0.96209 0.77209 1.00000
  V3 V 0.50000 0.51160 0.72513 1.00000
  V4 V 0.50000 0.51289 0.28031 1.00000
  V5 V 0.50000 0.99463 0.48865 1.00000
  V6 V 0.50000 0.51410 0.00635 1.00000
  V7 V 0.00000 0.25012 0.38286 1.00000
  V8 V 1.00000 0.75065 0.60255 1.00000
  V9 V 1.00000 0.25804 0.93070 1.00000
  V10 V 0.00000 0.75094 0.11726 1.00000
  V11 V 1.00000 0.98858 0.99551 1.00000
  V12 V 0.00000 0.49868 0.49701 1.00000
  B1 B 0.00000 0.29000 0.14747 1.00000
  B2 B 0.00000 0.71959 0.86154 1.00000
  B3 B 0.00000 0.21082 0.62213 1.00000
  B4 B 0.00000 0.77897 0.35579 1.00000
  O1 O 0.00000 0.37442 0.05841 1.00000
  O2 O 1.00000 0.65593 0.95697 1.00000
  O3 O 1.00000 0.15044 0.53040 1.00000
  O4 O 1.00000 0.84752 0.44917 1.00000
  O5 O 1.00000 0.14756 0.13770 1.00000
  O6 O 1.00000 0.86343 0.85652 1.00000
  O7 O 0.00000 0.35155 0.64487 1.00000
  O8 O 0.00000 0.63531 0.35647 1.00000
  O9 O 0.50000 0.12182 0.35489 1.00000
  O10 O 0.50000 0.87907 0.63039 1.00000
  O11 O 0.50000 0.38627 0.86769 1.00000
  O12 O 0.50000 0.62619 0.14135 1.00000
  O13 O 0.00000 0.35717 0.24021 1.00000
  O14 O 0.00000 0.64873 0.76841 1.00000
  O15 O 1.00000 0.12891 0.71605 1.00000
  O16 O 0.00000 0.85429 0.26281 1.00000
  O17 O 0.50000 0.39404 0.42147 1.00000
  O18 O 0.50000 0.59920 0.57774 1.00000
  O19 O 0.50000 0.10686 0.90722 1.00000
  O20 O 0.50000 0.89744 0.07801 1.00000

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