Li3MgV(P2O7)2

Alexandria ALEX

Alex-ID: agm010546728 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li3MgV(P2O7)2

Alex-ID

agm010546728

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

277.03

Å³

晶胞参数 a

5.0084

晶胞参数 b

7.0442

晶胞参数 c

8.2947

α 角

90.82

β 角

89.75

γ 角

108.78

组成

元素组成（原子分数）

组成信息

化学式

Li3MgV(P2O7)2

3.00 · 13.0%

1.00 · 4.3%

4.00 · 17.4%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.0061

eV/atom

形成能

-2.7891

eV/atom

校正后总能量

-171.6583

原始总能量

-160.1442

电子结构

间接带隙

2.2255

直接带隙

2.2316

费米能级态密度

0.0000

总磁矩

2.0000

μB

其他信息

原型 ID

ABC3D4E14_0_spg1

分解产物

LiMg3P3O11 LiVP2O7 LiMg2P3O10 Li4P2O7

计算时间

2024-04-22 16:22:42.515131

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: agm010546728).

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 agm010546728
data_agm010546728
_cell_length_a     5.00836
_cell_length_b     7.04415
_cell_length_c     8.29471
_cell_angle_alpha  90.82068
_cell_angle_beta   89.74584
_cell_angle_gamma  108.77933
_cell_volume       277.02771
_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
  Li1 Li 0.17219 0.65904 0.14561 1.00000
  Li2 Li 0.27751 0.09315 0.84093 1.00000
  Li3 Li 0.82152 0.34009 0.64149 1.00000
  Mg1 Mg 0.80171 0.27253 0.01346 1.00000
  V1 V 0.21599 0.72720 0.49464 1.00000
  P1 P 0.39033 0.52145 0.81542 1.00000
  P2 P 0.22634 0.08378 0.21414 1.00000
  P3 P 0.78758 0.91345 0.71022 1.00000
  P4 P 0.60552 0.47706 0.31916 1.00000
  O1 O 0.06768 0.87566 0.67088 1.00000
  O2 O 0.15905 0.88336 0.30325 1.00000
  O3 O 0.18933 0.49551 0.95695 1.00000
  O4 O 0.23333 0.51691 0.65473 1.00000
  O5 O 0.39068 0.59209 0.32437 1.00000
  O6 O 0.60292 0.91483 0.56629 1.00000
  O7 O 0.61744 0.74402 0.83668 1.00000
  O8 O 0.42902 0.24278 0.34338 1.00000
  O9 O 0.39977 0.07791 0.06115 1.00000
  O10 O 0.55270 0.36985 0.81082 1.00000
  O11 O 0.75821 0.49910 0.15826 1.00000
  O12 O 0.80788 0.52467 0.46445 1.00000
  O13 O 0.86748 0.11156 0.80716 1.00000
  O14 O 0.97067 0.14454 0.18087 1.00000

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