LiVCrAs2(HO5)2

Alexandria ALEX

Alex-ID: agm006324314 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiVCrAs2(HO5)2

Alex-ID

agm006324314

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

192.86

Å³

晶胞参数 a

5.3955

晶胞参数 b

5.4521

晶胞参数 c

7.5412

α 角

108.57

β 角

109.47

γ 角

95.80

组成

元素组成（原子分数）

组成信息

化学式

LiVCrAs2(HO5)2

1.00 · 5.9%

2.00 · 11.8%

10.00 · 58.8%

能量与稳定性

凸包上方能量

0.0060

eV/atom

形成能

-1.9619

eV/atom

校正后总能量

-119.3695

原始总能量

-108.6516

电子结构

间接带隙

1.7803

直接带隙

1.8180

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

ABCD2E2F10_1_spg1

分解产物

LiVAsO5 CrAs(H2O3)2 LiAsO3 VCrAsO6

计算时间

2024-12-03 06:00:26

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: agm006324314).

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 agm006324314
data_agm006324314
_cell_length_a     5.39545
_cell_length_b     5.45211
_cell_length_c     7.54125
_cell_angle_alpha  108.57206
_cell_angle_beta   109.46754
_cell_angle_gamma  95.80236
_cell_volume       192.85943
_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 0.00000 0.50000 0.00000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  As1 As 0.63665 0.33167 0.24627 1.00000
  As2 As 0.36335 0.66833 0.75373 1.00000
  H1 H 0.29313 0.93849 0.30717 1.00000
  H2 H 0.70687 0.06151 0.69283 1.00000
  O1 O 0.90666 0.09643 0.74830 1.00000
  O2 O 0.66835 0.11715 0.37343 1.00000
  O3 O 0.21286 0.34407 0.58619 1.00000
  O4 O 0.30251 0.32475 0.13820 1.00000
  O5 O 0.77291 0.25381 0.06636 1.00000
  O6 O 0.22709 0.74619 0.93364 1.00000
  O7 O 0.69749 0.67525 0.86180 1.00000
  O8 O 0.78714 0.65593 0.41381 1.00000
  O9 O 0.33165 0.88285 0.62657 1.00000
  O10 O 0.09334 0.90357 0.25170 1.00000

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