Li2VNiAs2(HO5)2

Alexandria ALEX

Alex-ID: agm006272829 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li2VNiAs2(HO5)2

Alex-ID

agm006272829

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

210.56

Å³

晶胞参数 a

5.6994

晶胞参数 b

5.5009

晶胞参数 c

8.1567

α 角

103.68

β 角

116.06

γ 角

100.71

组成

元素组成（原子分数）

组成信息

化学式

Li2VNiAs2(HO5)2

2.00 · 11.1%

1.00 · 5.6%

2.00 · 11.1%

10.00 · 55.6%

能量与稳定性

凸包上方能量

0.4919

eV/atom

形成能

-1.3814

eV/atom

校正后总能量

-108.9562

原始总能量

-98.0873

电子结构

间接带隙

0.9805

直接带隙

0.9810

费米能级态密度

-0.0236

总磁矩

2.9852

μB

其他信息

原型 ID

ABC2D2E2F10_16_spg2

分解产物

LiVAsO5 NiAsH3O5 LiVAsHO5 Ni3(AsO4)2 V2Ni5(HO3)4 Li3AsO4

计算时间

2024-04-22 05:47:34.161015

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: agm006272829).

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 agm006272829
data_agm006272829
_cell_length_a     5.69939
_cell_length_b     5.50091
_cell_length_c     8.15671
_cell_angle_alpha  103.67734
_cell_angle_beta   116.05748
_cell_angle_gamma  100.71301
_cell_volume       210.56147
_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 0.37719 0.68641 0.83296 1.00000
  Li2 Li 0.62281 0.31359 0.16704 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  As1 As 0.23838 0.63719 0.28358 1.00000
  As2 As 0.76162 0.36281 0.71642 1.00000
  H1 H 0.51838 0.80346 0.46564 1.00000
  H2 H 0.48162 0.19654 0.53436 1.00000
  O1 O 0.18899 0.91816 0.72170 1.00000
  O2 O 0.98094 0.63711 0.33664 1.00000
  O3 O 0.70795 0.66414 0.77342 1.00000
  O4 O 0.75144 0.90597 0.09247 1.00000
  O5 O 0.21373 0.77683 0.10926 1.00000
  O6 O 0.78627 0.22317 0.89074 1.00000
  O7 O 0.24856 0.09403 0.90753 1.00000
  O8 O 0.29205 0.33586 0.22658 1.00000
  O9 O 0.01906 0.36289 0.66336 1.00000
  O10 O 0.81101 0.08184 0.27830 1.00000

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