LiVCrP2(HO5)2

Alexandria ALEX

Alex-ID: agm005274774 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiVCrP2(HO5)2

Alex-ID

agm005274774

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

362.83

Å³

晶胞参数 a

5.3142

晶胞参数 b

7.4007

晶胞参数 c

10.4125

α 角

104.88

β 角

97.17

γ 角

109.55

组成

元素组成（原子分数）

组成信息

化学式

LiVCrP2(HO5)2

2.00 · 5.9%

4.00 · 11.8%

20.00 · 58.8%

能量与稳定性

凸包上方能量

0.0007

eV/atom

形成能

-2.4197

eV/atom

校正后总能量

-257.3423

原始总能量

-235.9065

电子结构

间接带隙

1.4797

直接带隙

1.4950

费米能级态密度

-0.0001

总磁矩

7.9990

μB

其他信息

原型 ID

ABCD2E2F10_0_spg2

分解产物

LiVCrP2(HO5)2

计算时间

2024-10-19 09:35:55

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: agm005274774).

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 agm005274774
data_agm005274774
_cell_length_a     5.31417
_cell_length_b     7.40069
_cell_length_c     10.41246
_cell_angle_alpha  104.88143
_cell_angle_beta   97.16927
_cell_angle_gamma  109.55011
_cell_volume       362.83358
_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 0.31659 0.88247 0.76804 1.00000
  Li2 Li 0.68341 0.11753 0.23196 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.25360 0.25514 0.25126 1.00000
  Cr2 Cr 0.74640 0.74486 0.74874 1.00000
  P1 P 0.85941 0.19914 0.96575 1.00000
  P2 P 0.36033 0.69988 0.46546 1.00000
  P3 P 0.14059 0.80086 0.03425 1.00000
  P4 P 0.63967 0.30012 0.53454 1.00000
  H1 H 0.93955 0.91448 0.24711 1.00000
  H2 H 0.06045 0.08552 0.75289 1.00000
  H3 H 0.40004 0.42291 0.74543 1.00000
  H4 H 0.59996 0.57709 0.25457 1.00000
  O1 O 0.79430 0.52404 0.61483 1.00000
  O2 O 0.87158 0.72372 0.08413 1.00000
  O3 O 0.82836 0.18400 0.56131 1.00000
  O4 O 0.92215 0.22021 0.11823 1.00000
  O5 O 0.07785 0.77979 0.88177 1.00000
  O6 O 0.01747 0.95306 0.68236 1.00000
  O7 O 0.98253 0.04694 0.31764 1.00000
  O8 O 0.20570 0.47596 0.38517 1.00000
  O9 O 0.12842 0.27628 0.91587 1.00000
  O10 O 0.32459 0.68287 0.05959 1.00000
  O11 O 0.17164 0.81600 0.43869 1.00000
  O12 O 0.37078 0.21802 0.58465 1.00000
  O13 O 0.30872 0.02275 0.12273 1.00000
  O14 O 0.50704 0.45008 0.17703 1.00000
  O15 O 0.49296 0.54992 0.82297 1.00000
  O16 O 0.42859 0.73802 0.62089 1.00000
  O17 O 0.57141 0.26198 0.37911 1.00000
  O18 O 0.67541 0.31713 0.94041 1.00000
  O19 O 0.62922 0.78198 0.41535 1.00000
  O20 O 0.69128 0.97725 0.87727 1.00000

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