LiV2P4(HO8)2

Alexandria ALEX

Alex-ID: agm005277627 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiV2P4(HO8)2

Alex-ID

agm005277627

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

828.74

Å³

晶胞参数 a

7.3543

晶胞参数 b

9.3040

晶胞参数 c

12.5871

α 角

97.19

β 角

100.76

γ 角

97.59

组成

元素组成（原子分数）

组成信息

化学式

LiV2P4(HO8)2

3.00 · 4.0%

6.00 · 8.0%

12.00 · 16.0%

6.00 · 8.0%

48.00 · 64.0%

能量与稳定性

凸包上方能量

0.0500

eV/atom

形成能

-2.4171

eV/atom

校正后总能量

-564.0886

原始总能量

-520.2867

电子结构

间接带隙

1.1575

直接带隙

1.2048

费米能级态密度

-0.0207

总磁矩

2.9570

μB

其他信息

原型 ID

AB2C2D4E16_55_spg1

分解产物

VP2O7 LiP(HO2)2 VPO5

计算时间

2024-10-19 12:44:51

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: agm005277627).

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 agm005277627
data_agm005277627
_cell_length_a     7.35429
_cell_length_b     9.30397
_cell_length_c     12.58707
_cell_angle_alpha  97.18678
_cell_angle_beta   100.75659
_cell_angle_gamma  97.58878
_cell_volume       828.73873
_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 0.14798 0.95030 0.82483 1.00000
  Li2 Li 0.64437 0.60775 0.23395 1.00000
  Li3 Li 0.35406 0.05313 0.42991 1.00000
  V1 V 0.00050 0.49864 0.99983 1.00000
  V2 V 0.50348 0.66638 0.66939 1.00000
  V3 V 0.50982 0.00212 0.00386 1.00000
  V4 V 0.99870 0.83311 0.33379 1.00000
  V5 V 0.98941 0.17755 0.66710 1.00000
  V6 V 0.50128 0.33159 0.33317 1.00000
  P1 P 0.76532 0.97667 0.82319 1.00000
  P2 P 0.23423 0.69020 0.84368 1.00000
  P3 P 0.26319 0.93873 0.59841 1.00000
  P4 P 0.26517 0.27324 0.92239 1.00000
  P5 P 0.72201 0.39073 0.74611 1.00000
  P6 P 0.76582 0.63250 0.49089 1.00000
  P7 P 0.22945 0.35972 0.50907 1.00000
  P8 P 0.26687 0.60948 0.25545 1.00000
  P9 P 0.73603 0.72402 0.07087 1.00000
  P10 P 0.72910 0.05396 0.41201 1.00000
  P11 P 0.77929 0.30856 0.16185 1.00000
  P12 P 0.23748 0.02922 0.17861 1.00000
  H1 H 0.49133 0.48403 0.99092 1.00000
  H2 H 0.98936 0.66287 0.65470 1.00000
  H3 H 0.48690 0.15345 0.66248 1.00000
  H4 H 0.48983 0.81955 0.32634 1.00000
  H5 H 0.01150 0.33881 0.34483 1.00000
  H6 H 0.01669 0.00673 0.01907 1.00000
  O1 O 0.33422 0.84272 0.90820 1.00000
  O2 O 0.17674 0.58868 0.92463 1.00000
  O3 O 0.94486 0.96231 0.89863 1.00000
  O4 O 0.87860 0.66588 0.00357 1.00000
  O5 O 0.06504 0.71791 0.76476 1.00000
  O6 O 0.66528 0.82282 0.75825 1.00000
  O7 O 0.44512 0.38198 0.93521 1.00000
  O8 O 0.37879 0.62122 0.78433 1.00000
  O9 O 0.32910 0.79514 0.63055 1.00000
  O10 O 0.30970 0.12316 0.94843 1.00000
  O11 O 0.16191 0.91213 0.47764 1.00000
  O12 O 0.15371 0.24834 0.80085 1.00000
  O13 O 0.83543 0.42001 0.86537 1.00000
  O14 O 0.67618 0.53928 0.71184 1.00000
  O15 O 0.62800 0.70665 0.55179 1.00000
  O16 O 0.62091 0.04607 0.87752 1.00000
  O17 O 0.54839 0.27947 0.72867 1.00000
  O18 O 0.55545 0.94165 0.40398 1.00000
  O19 O 0.34142 0.50769 0.57291 1.00000
  O20 O 0.19331 0.95329 0.27597 1.00000
  O21 O 0.16519 0.26712 0.59509 1.00000
  O22 O 0.94930 0.62521 0.56902 1.00000
  O23 O 0.86806 0.99295 0.34539 1.00000
  O24 O 0.86417 0.33809 0.67431 1.00000
  O25 O 0.13438 0.67206 0.32468 1.00000
  O26 O 0.13570 0.99566 0.67339 1.00000
  O27 O 0.05559 0.38643 0.43145 1.00000
  O28 O 0.82099 0.07150 0.73530 1.00000
  O29 O 0.80652 0.71165 0.39492 1.00000
  O30 O 0.66327 0.47576 0.43862 1.00000
  O31 O 0.44559 0.72378 0.26407 1.00000
  O32 O 0.43821 0.05351 0.60234 1.00000
  O33 O 0.35733 0.27287 0.44943 1.00000
  O34 O 0.37571 0.95530 0.12132 1.00000
  O35 O 0.33027 0.47241 0.29463 1.00000
  O36 O 0.16544 0.57803 0.13380 1.00000
  O37 O 0.84149 0.09115 0.53338 1.00000
  O38 O 0.83813 0.75252 0.19321 1.00000
  O39 O 0.68439 0.86666 0.03323 1.00000
  O40 O 0.67503 0.19446 0.37296 1.00000
  O41 O 0.64377 0.39170 0.21912 1.00000
  O42 O 0.56600 0.60804 0.06313 1.00000
  O43 O 0.33748 0.18793 0.23134 1.00000
  O44 O 0.95074 0.28445 0.23840 1.00000
  O45 O 0.12909 0.33050 0.99285 1.00000
  O46 O 0.05001 0.03604 0.10292 1.00000
  O47 O 0.83621 0.40332 0.07418 1.00000
  O48 O 0.66145 0.16189 0.09462 1.00000

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