MgV4(GeO4)4

Alexandria ALEX

Alex-ID: agm005226912 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MgV4(GeO4)4

Alex-ID

agm005226912

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

258.00

Å³

晶胞参数 a

4.3389

晶胞参数 b

4.6205

晶胞参数 c

12.9022

α 角

94.08

β 角

90.01

γ 角

90.41

组成

元素组成（原子分数）

组成信息

化学式

MgV4(GeO4)4

1.00 · 4.0%

4.00 · 16.0%

16.00 · 64.0%

能量与稳定性

凸包上方能量

0.2201

eV/atom

形成能

-2.1455

eV/atom

校正后总能量

-189.5081

原始总能量

-171.5434

电子结构

间接带隙

0.2989

直接带隙

0.4700

费米能级态密度

0.2575

总磁矩

6.0000

μB

其他信息

原型 ID

AB4C4D16_24_spg1

分解产物

VGeO4 MgGeO3 V2Ge2O7 V3O5

计算时间

2023-05-10 11:04:47.383490

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: agm005226912).

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 agm005226912
data_agm005226912
_cell_length_a     4.33892
_cell_length_b     4.62053
_cell_length_c     12.90222
_cell_angle_alpha  94.07830
_cell_angle_beta   90.01038
_cell_angle_gamma  90.40798
_cell_volume       258.00390
_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 0.36368 0.94794 0.43110 1.00000
  V1 V 0.85446 0.52357 0.44021 1.00000
  V2 V 0.49878 0.76456 0.92959 1.00000
  V3 V 0.50482 0.28708 0.05286 1.00000
  V4 V 0.97122 0.17626 0.60409 1.00000
  Ge1 Ge 0.99499 0.81994 0.17116 1.00000
  Ge2 Ge 0.46387 0.35355 0.26840 1.00000
  Ge3 Ge 0.48631 0.71393 0.69938 1.00000
  Ge4 Ge 0.00227 0.24871 0.83101 1.00000
  O1 O 0.77394 0.03806 0.71803 1.00000
  O2 O 0.72420 0.50584 0.59492 1.00000
  O3 O 0.75588 0.09405 0.93806 1.00000
  O4 O 0.84928 0.03028 0.46246 1.00000
  O5 O 0.72039 0.56817 0.81913 1.00000
  O6 O 0.72985 0.13847 0.17060 1.00000
  O7 O 0.78282 0.62879 0.28441 1.00000
  O8 O 0.74688 0.61945 0.05517 1.00000
  O9 O 0.24304 0.43889 0.93849 1.00000
  O10 O 0.21391 0.39462 0.71376 1.00000
  O11 O 0.27064 0.91314 0.81922 1.00000
  O12 O 0.25460 0.49352 0.16346 1.00000
  O13 O 0.29074 0.89684 0.58975 1.00000
  O14 O 0.24675 0.96716 0.05464 1.00000
  O15 O 0.36022 0.47675 0.40722 1.00000
  O16 O 0.24020 0.01599 0.28177 1.00000

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