LiMnV(P2O7)2

Alexandria ALEX

Alex-ID: agm005249073 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiMnV(P2O7)2

Alex-ID

agm005249073

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,063.70

Å³

晶胞参数 a

8.1771

晶胞参数 b

10.0901

晶胞参数 c

13.6348

α 角

108.89

β 角

91.82

γ 角

90.28

组成

元素组成（原子分数）

组成信息

化学式

LiMnV(P2O7)2

4.00 · 4.8%

16.00 · 19.0%

56.00 · 66.7%

能量与稳定性

凸包上方能量

0.0083

eV/atom

形成能

-2.5914

eV/atom

校正后总能量

-662.7045

原始总能量

-609.9249

电子结构

间接带隙

1.3702

直接带隙

1.3896

费米能级态密度

-0.0030

总磁矩

19.9688

μB

其他信息

原型 ID

ABCD4E14_23_spg1

分解产物

LiMnP2O7 VP2O7

计算时间

2024-10-16 02:57:01

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: agm005249073).

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 agm005249073
data_agm005249073
_cell_length_a     8.17712
_cell_length_b     10.09012
_cell_length_c     13.63479
_cell_angle_alpha  108.89362
_cell_angle_beta   91.81628
_cell_angle_gamma  90.27661
_cell_volume       1063.69794
_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 0.12931 0.86947 0.45386 1.00000
  Li2 Li 0.12899 0.12034 0.20351 1.00000
  Li3 Li 0.63903 0.88009 0.79029 1.00000
  Li4 Li 0.13159 0.37332 0.95206 1.00000
  Mn1 Mn 0.99225 0.66961 0.06185 1.00000
  Mn2 Mn 0.99343 0.41977 0.31409 1.00000
  Mn3 Mn 0.00746 0.91400 0.80943 1.00000
  Mn4 Mn 0.99465 0.17206 0.56384 1.00000
  V1 V 0.50404 0.83600 0.43942 1.00000
  V2 V 0.50365 0.08861 0.19278 1.00000
  V3 V 0.49658 0.58217 0.68913 1.00000
  V4 V 0.50388 0.34085 0.94179 1.00000
  P1 P 0.22412 0.89373 0.00905 1.00000
  P2 P 0.71651 0.85137 0.24215 1.00000
  P3 P 0.82048 0.39113 0.09133 1.00000
  P4 P 0.22045 0.64195 0.25822 1.00000
  P5 P 0.31744 0.35328 0.15589 1.00000
  P6 P 0.81861 0.89073 0.59050 1.00000
  P7 P 0.71444 0.60005 0.49209 1.00000
  P8 P 0.31598 0.85794 0.65545 1.00000
  P9 P 0.81909 0.14367 0.34359 1.00000
  P10 P 0.22279 0.39310 0.50859 1.00000
  P11 P 0.31754 0.10302 0.40614 1.00000
  P12 P 0.82284 0.64735 0.84311 1.00000
  P13 P 0.71910 0.35379 0.74334 1.00000
  P14 P 0.32008 0.60441 0.90566 1.00000
  P15 P 0.22360 0.14449 0.75850 1.00000
  P16 P 0.71053 0.10255 0.99275 1.00000
  O1 O 0.07441 0.85444 0.05900 1.00000
  O2 O 0.56415 0.90607 0.19757 1.00000
  O3 O 0.84905 0.97965 0.28237 1.00000
  O4 O 0.80544 0.73351 0.16924 1.00000
  O5 O 0.17358 0.67844 0.16081 1.00000
  O6 O 0.95403 0.46327 0.04935 1.00000
  O7 O 0.64719 0.42552 0.06035 1.00000
  O8 O 0.32334 0.35129 0.04187 1.00000
  O9 O 0.66680 0.81748 0.34011 1.00000
  O10 O 0.31637 0.76400 0.33684 1.00000
  O11 O 0.84807 0.22625 0.02784 1.00000
  O12 O 0.34775 0.51452 0.22711 1.00000
  O13 O 0.07274 0.60442 0.31113 1.00000
  O14 O 0.82897 0.41324 0.20682 1.00000
  O15 O 0.95326 0.96660 0.55309 1.00000
  O16 O 0.64591 0.92524 0.55893 1.00000
  O17 O 0.15214 0.30473 0.17980 1.00000
  O18 O 0.46063 0.27440 0.18514 1.00000
  O19 O 0.32698 0.84994 0.54032 1.00000
  O20 O 0.56306 0.65347 0.44564 1.00000
  O21 O 0.66909 0.06867 0.09137 1.00000
  O22 O 0.84879 0.72800 0.52846 1.00000
  O23 O 0.31926 0.01361 0.08996 1.00000
  O24 O 0.80219 0.47988 0.42073 1.00000
  O25 O 0.82261 0.91103 0.70703 1.00000
  O26 O 0.17500 0.42972 0.41112 1.00000
  O27 O 0.95345 0.21551 0.30179 1.00000
  O28 O 0.14747 0.81911 0.67756 1.00000
  O29 O 0.64601 0.17669 0.31110 1.00000
  O30 O 0.45762 0.78277 0.69135 1.00000
  O31 O 0.32230 0.09876 0.29125 1.00000
  O32 O 0.66199 0.57377 0.59253 1.00000
  O33 O 0.32635 0.51293 0.58224 1.00000
  O34 O 0.78650 0.98182 0.91182 1.00000
  O35 O 0.34911 0.26372 0.47544 1.00000
  O36 O 0.18227 0.93736 0.91420 1.00000
  O37 O 0.07594 0.35247 0.55969 1.00000
  O38 O 0.82668 0.16748 0.45950 1.00000
  O39 O 0.95948 0.72512 0.81010 1.00000
  O40 O 0.65325 0.68499 0.80638 1.00000
  O41 O 0.15202 0.05508 0.43101 1.00000
  O42 O 0.46037 0.02336 0.43441 1.00000
  O43 O 0.33678 0.59839 0.79184 1.00000
  O44 O 0.56681 0.40178 0.69473 1.00000
  O45 O 0.84903 0.48379 0.78129 1.00000
  O46 O 0.35081 0.76633 0.97539 1.00000
  O47 O 0.81092 0.23414 0.67377 1.00000
  O48 O 0.82291 0.66544 0.95875 1.00000
  O49 O 0.17590 0.18165 0.66185 1.00000
  O50 O 0.15359 0.55781 0.92887 1.00000
  O51 O 0.46151 0.52776 0.93941 1.00000
  O52 O 0.66713 0.32182 0.84217 1.00000
  O53 O 0.31466 0.26764 0.83922 1.00000
  O54 O 0.35576 0.02071 0.72567 1.00000
  O55 O 0.07637 0.10058 0.80907 1.00000
  O56 O 0.55721 0.15639 0.94855 1.00000

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