Ba2LiV2(Si2O7)2

Alexandria ALEX

Alex-ID: agm005226718 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ba2LiV2(Si2O7)2

Alex-ID

agm005226718

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

309.84

Å³

晶胞参数 a

5.5454

晶胞参数 b

7.2188

晶胞参数 c

8.0968

α 角

88.68

β 角

106.50

γ 角

94.43

组成

元素组成（原子分数）

组成信息

化学式

Ba2LiV2(Si2O7)2

2.00 · 8.7%

1.00 · 4.3%

2.00 · 8.7%

4.00 · 17.4%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.1364

eV/atom

形成能

-2.9679

eV/atom

校正后总能量

-183.3650

原始总能量

-170.1689

电子结构

间接带隙

1.4953

直接带隙

1.5291

费米能级态密度

-0.0003

总磁矩

3.0000

μB

其他信息

原型 ID

AB2C2D4E14_10_spg1

分解产物

LiV(SiO3)2 Ba2V(SiO4)2

计算时间

2023-05-09 09:45:28.736289

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: agm005226718).

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 agm005226718
data_agm005226718
_cell_length_a     5.54535
_cell_length_b     7.21882
_cell_length_c     8.09676
_cell_angle_alpha  88.68053
_cell_angle_beta   106.50331
_cell_angle_gamma  94.43242
_cell_volume       309.83830
_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
  Ba1 Ba 0.82477 0.24092 0.61082 1.00000
  Ba2 Ba 0.17813 0.74720 0.41368 1.00000
  Li1 Li 0.26603 0.20433 0.41147 1.00000
  V1 V 0.96769 0.30924 0.14079 1.00000
  V2 V 0.89799 0.74212 0.80366 1.00000
  Si1 Si 0.39877 0.47254 0.79116 1.00000
  Si2 Si 0.54713 0.52570 0.20524 1.00000
  Si3 Si 0.40539 0.02634 0.81580 1.00000
  Si4 Si 0.61187 0.98387 0.22572 1.00000
  O1 O 0.60951 0.56144 0.69959 1.00000
  O2 O 0.81715 0.44732 0.30438 1.00000
  O3 O 0.61761 0.92947 0.75149 1.00000
  O4 O 0.90980 0.06942 0.28412 1.00000
  O5 O 0.49417 0.48291 0.00017 1.00000
  O6 O 0.47600 0.04161 0.02527 1.00000
  O7 O 0.94110 0.26776 0.93070 1.00000
  O8 O 0.99348 0.71921 0.01425 1.00000
  O9 O 0.37028 0.24528 0.72672 1.00000
  O10 O 0.59413 0.75253 0.24341 1.00000
  O11 O 0.12739 0.56166 0.71341 1.00000
  O12 O 0.31695 0.43850 0.28047 1.00000
  O13 O 0.11819 0.93421 0.72545 1.00000
  O14 O 0.46703 0.04642 0.35877 1.00000

获取直接链接