LiV2P4(HO8)2

Alexandria ALEX

Alex-ID: agm005227470 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiV2P4(HO8)2

Alex-ID

agm005227470

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

828.16

Å³

晶胞参数 a

7.7474

晶胞参数 b

7.9397

晶胞参数 c

13.6099

α 角

89.98

β 角

98.41

γ 角

90.11

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

0.0511

eV/atom

形成能

-2.4160

eV/atom

校正后总能量

-564.0027

原始总能量

-520.2008

电子结构

间接带隙

0.9684

直接带隙

1.0010

费米能级态密度

-0.1009

总磁矩

2.9982

μB

其他信息

原型 ID

AB2C2D4E16_49_spg1

分解产物

VP2O7 LiP(HO2)2 VPO5

计算时间

2024-10-19 12:38:52

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: agm005227470).

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 agm005227470
data_agm005227470
_cell_length_a     7.74738
_cell_length_b     7.93969
_cell_length_c     13.60990
_cell_angle_alpha  89.98467
_cell_angle_beta   98.41447
_cell_angle_gamma  90.10708
_cell_volume       828.15606
_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 0.03827 0.13225 0.18251 1.00000
  Li2 Li 0.62218 0.86767 0.48232 1.00000
  Li3 Li 0.21638 0.37513 0.85101 1.00000
  V1 V 0.17012 0.50513 0.16799 1.00000
  V2 V 0.65543 0.99427 0.16462 1.00000
  V3 V 0.49627 0.49336 0.49752 1.00000
  V4 V 0.00882 0.00585 0.50377 1.00000
  V5 V 0.33443 0.99158 0.83160 1.00000
  V6 V 0.82623 0.50147 0.83458 1.00000
  P1 P 0.27838 0.15507 0.04444 1.00000
  P2 P 0.78054 0.35336 0.05136 1.00000
  P3 P 0.04946 0.84825 0.28894 1.00000
  P4 P 0.10772 0.35119 0.38210 1.00000
  P5 P 0.56004 0.64457 0.28397 1.00000
  P6 P 0.61223 0.14733 0.37921 1.00000
  P7 P 0.38649 0.84056 0.62145 1.00000
  P8 P 0.44804 0.34100 0.71019 1.00000
  P9 P 0.88321 0.64708 0.61627 1.00000
  P10 P 0.94734 0.14660 0.71914 1.00000
  P11 P 0.21985 0.65266 0.95590 1.00000
  P12 P 0.72257 0.85299 0.94960 1.00000
  H1 H 0.50656 0.49005 0.00616 1.00000
  H2 H 0.31824 0.99285 0.32865 1.00000
  H3 H 0.84015 0.49549 0.33622 1.00000
  H4 H 0.15115 0.51239 0.65696 1.00000
  H5 H 0.67911 0.01206 0.67589 1.00000
  H6 H 0.99172 0.98622 0.99232 1.00000
  O1 O 0.11992 0.05282 0.06190 1.00000
  O2 O 0.18645 0.67014 0.06481 1.00000
  O3 O 0.27276 0.32773 0.09313 1.00000
  O4 O 0.44922 0.06113 0.09631 1.00000
  O5 O 0.61387 0.44704 0.06327 1.00000
  O6 O 0.07336 0.67020 0.25317 1.00000
  O7 O 0.69807 0.83916 0.06031 1.00000
  O8 O 0.13129 0.32300 0.27258 1.00000
  O9 O 0.78158 0.17307 0.09656 1.00000
  O10 O 0.20430 0.96454 0.27351 1.00000
  O11 O 0.94254 0.44436 0.10760 1.00000
  O12 O 0.39568 0.55441 0.23005 1.00000
  O13 O 0.56304 0.82545 0.23239 1.00000
  O14 O 0.02366 0.84456 0.40017 1.00000
  O15 O 0.64079 0.15101 0.26688 1.00000
  O16 O 0.72699 0.55773 0.27039 1.00000
  O17 O 0.10372 0.17256 0.43411 1.00000
  O18 O 0.89131 0.93983 0.22784 1.00000
  O19 O 0.27009 0.44319 0.43585 1.00000
  O20 O 0.45985 0.03272 0.39279 1.00000
  O21 O 0.53297 0.67393 0.39325 1.00000
  O22 O 0.59308 0.32804 0.41308 1.00000
  O23 O 0.05088 0.55472 0.60186 1.00000
  O24 O 0.77647 0.06005 0.43866 1.00000
  O25 O 0.21636 0.93629 0.56782 1.00000
  O26 O 0.94044 0.43986 0.39684 1.00000
  O27 O 0.39063 0.66805 0.57234 1.00000
  O28 O 0.48073 0.32748 0.60146 1.00000
  O29 O 0.54669 0.94122 0.60571 1.00000
  O30 O 0.72346 0.55495 0.55892 1.00000
  O31 O 0.10497 0.04662 0.77129 1.00000
  O32 O 0.88342 0.82724 0.57123 1.00000
  O33 O 0.29002 0.44372 0.72657 1.00000
  O34 O 0.35672 0.82331 0.73047 1.00000
  O35 O 0.96928 0.15931 0.60704 1.00000
  O36 O 0.43571 0.16495 0.75480 1.00000
  O37 O 0.61900 0.42932 0.76853 1.00000
  O38 O 0.05534 0.56065 0.89591 1.00000
  O39 O 0.77601 0.05975 0.73208 1.00000
  O40 O 0.23711 0.82980 0.91401 1.00000
  O41 O 0.85959 0.65405 0.72795 1.00000
  O42 O 0.30144 0.17282 0.93376 1.00000
  O43 O 0.95440 0.32384 0.76841 1.00000
  O44 O 0.37351 0.54069 0.94099 1.00000
  O45 O 0.56418 0.94488 0.89342 1.00000
  O46 O 0.72897 0.67163 0.90399 1.00000
  O47 O 0.80613 0.34382 0.93939 1.00000
  O48 O 0.89107 0.94319 0.93515 1.00000

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