Li7VP4

Alexandria ALEX

Alex-ID: agm005279059 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li7VP4

Alex-ID

agm005279059

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

382.69

Å³

晶胞参数 a

4.5988

晶胞参数 b

9.5236

晶胞参数 c

8.9885

α 角

93.31

β 角

86.73

γ 角

102.91

组成

元素组成（原子分数）

组成信息

化学式

Li7VP4

14.00 · 58.3%

2.00 · 8.3%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.2510

eV/atom

形成能

-0.4356

eV/atom

校正后总能量

-98.7637

原始总能量

-98.7637

电子结构

间接带隙

0.0000

直接带隙

0.0445

费米能级态密度

5.0551

总磁矩

4.1210

μB

其他信息

原型 ID

AB4C7_474_spg1

分解产物

VP Li3P VP2

计算时间

2023-05-09 22:26:43.458180

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: agm005279059).

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 agm005279059
data_agm005279059
_cell_length_a     4.59880
_cell_length_b     9.52359
_cell_length_c     8.98847
_cell_angle_alpha  93.31092
_cell_angle_beta   86.73099
_cell_angle_gamma  102.90846
_cell_volume       382.68538
_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 0.83028 0.82595 0.66130 1.00000
  Li2 Li 0.21001 0.91838 0.39468 1.00000
  Li3 Li 0.26721 0.40300 0.78295 1.00000
  Li4 Li 0.30274 0.68226 0.52856 1.00000
  Li5 Li 0.18911 0.13307 0.74217 1.00000
  Li6 Li 0.34788 0.55223 0.26493 1.00000
  Li7 Li 0.23296 0.77542 0.85714 1.00000
  Li8 Li 0.62391 0.15930 0.19966 1.00000
  Li9 Li 0.82491 0.54362 0.83724 1.00000
  Li10 Li 0.75026 0.91930 0.20049 1.00000
  Li11 Li 0.74270 0.40596 0.52840 1.00000
  Li12 Li 0.53260 0.35013 0.01790 1.00000
  Li13 Li 0.72041 0.11243 0.54710 1.00000
  Li14 Li 0.18001 0.27189 0.29288 1.00000
  V1 V 0.93648 0.67512 0.12132 1.00000
  V2 V 0.60037 0.02997 0.90325 1.00000
  P1 P 0.09955 0.11356 0.03831 1.00000
  P2 P 0.37568 0.91926 0.65412 1.00000
  P3 P 0.73208 0.78673 0.93724 1.00000
  P4 P 0.37316 0.59520 0.99790 1.00000
  P5 P 0.26716 0.92561 0.11189 1.00000
  P6 P 0.80773 0.64360 0.39647 1.00000
  P7 P 0.80820 0.43225 0.25710 1.00000
  P8 P 0.73708 0.28356 0.76299 1.00000

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