导航

HEAS Data Platform · 材料科学计算数据库

LiVCrAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010342317 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
LiVCrAs2(O4F)2
Alex-ID
agm010342317
元素数
6
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
191.89
ų
晶胞参数 a
5.3513
Å
晶胞参数 b
5.5116
Å
晶胞参数 c
7.5038
Å
α 角
107.53
°
β 角
109.55
°
γ 角
97.78
°

组成

元素组成（原子分数）
组成信息
化学式
LiVCrAs2(O4F)2
Li
1.00 · 6.7%
V
1.00 · 6.7%
Cr
1.00 · 6.7%
As
2.00 · 13.3%
O
8.00 · 53.3%
F
2.00 · 13.3%

能量与稳定性

凸包上方能量
0.0058
eV/atom
形成能
-2.2161
eV/atom
校正后总能量
-105.7035
eV
原始总能量
-96.3902
eV

电子结构

间接带隙
1.7294
eV
直接带隙
1.7667
eV
费米能级态密度
0.0000
总磁矩
4.0000
μB

其他信息

原型 ID

ABCD2E2F8_24_spg2

分解产物

VAs2O7 VCrAsO6 CrAsO4 Li3CrF6

计算时间

2024-12-31 10:45:08

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: agm010342317).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm010342317
data_agm010342317
_cell_length_a     5.35133
_cell_length_b     5.51159
_cell_length_c     7.50375
_cell_angle_alpha  107.52843
_cell_angle_beta   109.54843
_cell_angle_gamma  97.77927
_cell_volume       191.88791
_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 0.24732 0.62143 0.18789 1.00000
  V1 V 0.99924 0.99771 0.99434 1.00000
  Cr1 Cr 0.99734 0.99959 0.50033 1.00000
  As1 As 0.31253 0.62596 0.74908 1.00000
  As2 As 0.69342 0.36733 0.24940 1.00000
  O1 O 0.65365 0.79848 0.91404 1.00000
  O2 O 0.21662 0.74469 0.55783 1.00000
  O3 O 0.32255 0.30735 0.66873 1.00000
  O4 O 0.90206 0.33346 0.11680 1.00000
  O5 O 0.14275 0.68997 0.91171 1.00000
  O6 O 0.66815 0.68611 0.32870 1.00000
  O7 O 0.76353 0.23552 0.43222 1.00000
  O8 O 0.34818 0.22474 0.08261 1.00000
  F1 F 0.10644 0.94230 0.26000 1.00000
  F2 F 0.89577 0.04146 0.73491 1.00000
获取直接链接