LiV(PO3)4

Alexandria ALEX

Alex-ID: agm006233752 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

LiV(PO3)4

Alex-ID

agm006233752

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

962.03

Å³

晶胞参数 a

9.0190

晶胞参数 b

7.5999

晶胞参数 c

14.9645

α 角

69.70

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

LiV(PO3)4

4.00 · 5.6%

16.00 · 22.2%

48.00 · 66.7%

能量与稳定性

凸包上方能量

0.0506

eV/atom

形成能

-2.6188

eV/atom

校正后总能量

-557.2341

原始总能量

-516.7961

电子结构

间接带隙

2.2667

直接带隙

2.2923

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

ABC4D12_85_spg14

分解产物

LiV(PO3)4

计算时间

2024-11-02 19:17:42

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: agm006233752).

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 agm006233752
data_agm006233752
_cell_length_a     9.01903
_cell_length_b     7.59995
_cell_length_c     14.96451
_cell_angle_alpha  69.70174
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       962.03161
_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 0.59180 0.90235 0.06890 1.00000
  Li2 Li 0.09180 0.09765 0.43110 1.00000
  Li3 Li 0.90820 0.90235 0.56890 1.00000
  Li4 Li 0.40820 0.09765 0.93110 1.00000
  V1 V 0.64859 0.35717 0.64337 1.00000
  V2 V 0.85141 0.35717 0.14337 1.00000
  V3 V 0.14859 0.64283 0.85663 1.00000
  V4 V 0.35141 0.64283 0.35663 1.00000
  P1 P 0.28768 0.34438 0.57508 1.00000
  P2 P 0.04574 0.66169 0.22305 1.00000
  P3 P 0.24999 0.73339 0.05104 1.00000
  P4 P 0.06667 0.05154 0.69969 1.00000
  P5 P 0.74999 0.26661 0.44896 1.00000
  P6 P 0.54574 0.33831 0.27695 1.00000
  P7 P 0.56667 0.94846 0.80031 1.00000
  P8 P 0.21232 0.34438 0.07508 1.00000
  P9 P 0.78768 0.65562 0.92492 1.00000
  P10 P 0.43333 0.05154 0.19969 1.00000
  P11 P 0.45426 0.66169 0.72305 1.00000
  P12 P 0.25001 0.73339 0.55104 1.00000
  P13 P 0.93333 0.94846 0.30031 1.00000
  P14 P 0.75001 0.26661 0.94896 1.00000
  P15 P 0.95426 0.33831 0.77695 1.00000
  P16 P 0.71232 0.65562 0.42492 1.00000
  O1 O 0.38217 0.85509 0.04616 1.00000
  O2 O 0.13212 0.76623 0.12464 1.00000
  O3 O 0.05476 0.16819 0.77131 1.00000
  O4 O 0.30144 0.39130 0.46879 1.00000
  O5 O 0.14722 0.59116 0.30761 1.00000
  O6 O 0.79570 0.48436 0.40234 1.00000
  O7 O 0.42529 0.29175 0.63390 1.00000
  O8 O 0.44025 0.47976 0.29003 1.00000
  O9 O 0.16319 0.18812 0.61039 1.00000
  O10 O 0.66427 0.11440 0.75009 1.00000
  O11 O 0.94025 0.52024 0.20997 1.00000
  O12 O 0.92193 0.02050 0.66114 1.00000
  O13 O 0.66938 0.23869 0.54134 1.00000
  O14 O 0.29570 0.51564 0.09766 1.00000
  O15 O 0.64722 0.40884 0.19239 1.00000
  O16 O 0.80144 0.60870 0.03121 1.00000
  O17 O 0.16938 0.76131 0.95866 1.00000
  O18 O 0.42193 0.97950 0.83886 1.00000
  O19 O 0.63212 0.23377 0.37536 1.00000
  O20 O 0.16427 0.88560 0.74991 1.00000
  O21 O 0.88217 0.14491 0.45384 1.00000
  O22 O 0.66319 0.81188 0.88961 1.00000
  O23 O 0.44524 0.16819 0.27131 1.00000
  O24 O 0.92529 0.70825 0.86610 1.00000
  O25 O 0.07471 0.29175 0.13390 1.00000
  O26 O 0.55476 0.83181 0.72869 1.00000
  O27 O 0.33681 0.18812 0.11039 1.00000
  O28 O 0.11783 0.85509 0.54616 1.00000
  O29 O 0.83573 0.11440 0.25009 1.00000
  O30 O 0.36788 0.76623 0.62464 1.00000
  O31 O 0.57807 0.02050 0.16114 1.00000
  O32 O 0.83062 0.23869 0.04134 1.00000
  O33 O 0.19856 0.39130 0.96879 1.00000
  O34 O 0.35278 0.59116 0.80761 1.00000
  O35 O 0.70430 0.48436 0.90234 1.00000
  O36 O 0.33062 0.76131 0.45866 1.00000
  O37 O 0.07807 0.97950 0.33886 1.00000
  O38 O 0.05975 0.47976 0.79003 1.00000
  O39 O 0.33573 0.88560 0.24991 1.00000
  O40 O 0.83681 0.81188 0.38961 1.00000
  O41 O 0.55975 0.52024 0.70997 1.00000
  O42 O 0.57471 0.70825 0.36610 1.00000
  O43 O 0.20430 0.51564 0.59766 1.00000
  O44 O 0.85278 0.40884 0.69239 1.00000
  O45 O 0.69856 0.60870 0.53121 1.00000
  O46 O 0.94524 0.83181 0.22869 1.00000
  O47 O 0.86788 0.23377 0.87536 1.00000
  O48 O 0.61783 0.14491 0.95384 1.00000

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