Li3MnV(P2O7)2

Alexandria ALEX

Alex-ID: agm003282014 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li3MnV(P2O7)2

Alex-ID

agm003282014

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

283.72

Å³

晶胞参数 a

5.0494

晶胞参数 b

7.0935

晶胞参数 c

8.3832

α 角

89.19

β 角

89.88

γ 角

70.90

组成

元素组成（原子分数）

组成信息

化学式

Li3MnV(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

0.0087

eV/atom

形成能

-2.6897

eV/atom

校正后总能量

-176.9474

原始总能量

-163.7525

电子结构

间接带隙

2.1239

直接带隙

2.1316

费米能级态密度

0.0000

总磁矩

7.0000

μB

其他信息

原型 ID

ABC3D4E14_0_spg1

分解产物

LiVP2O7 Li2MnP2O7

计算时间

2022-01-14 08:40:59

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: agm003282014).

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 agm003282014
data_agm003282014
_cell_length_a     5.04944
_cell_length_b     7.09354
_cell_length_c     8.38318
_cell_angle_alpha  89.19318
_cell_angle_beta   89.87944
_cell_angle_gamma  70.90445
_cell_volume       283.72018
_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 0.82211 0.66144 0.85170 1.00000
  Li2 Li 0.72662 0.09479 0.16157 1.00000
  Li3 Li 0.18139 0.34179 0.35701 1.00000
  Mn1 Mn 0.19755 0.27027 0.98389 1.00000
  V1 V 0.78509 0.72446 0.50465 1.00000
  P1 P 0.60756 0.52504 0.18575 1.00000
  P2 P 0.77627 0.08066 0.78167 1.00000
  P3 P 0.20877 0.91211 0.29698 1.00000
  P4 P 0.39479 0.47821 0.67882 1.00000
  O1 O 0.92804 0.87859 0.33475 1.00000
  O2 O 0.83132 0.88246 0.69392 1.00000
  O3 O 0.79427 0.50537 0.04042 1.00000
  O4 O 0.77434 0.52051 0.34107 1.00000
  O5 O 0.61663 0.58451 0.67147 1.00000
  O6 O 0.39574 0.90743 0.43890 1.00000
  O7 O 0.37258 0.74411 0.16990 1.00000
  O8 O 0.56197 0.24208 0.66068 1.00000
  O9 O 0.62224 0.07309 0.93972 1.00000
  O10 O 0.45605 0.36937 0.19453 1.00000
  O11 O 0.23912 0.51028 0.83713 1.00000
  O12 O 0.19549 0.52479 0.53387 1.00000
  O13 O 0.13158 0.11096 0.20309 1.00000
  O14 O 0.03565 0.13822 0.80420 1.00000

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