Li4Tl3V(GeO3)8

Alexandria ALEX

Alex-ID: agm011069451 · 空间群: P2 (#3)

Alexandria Database API

基础信息

化学式

Li4Tl3V(GeO3)8

Alex-ID

agm011069451

元素数

位点数

空间群

P2 (#3)

晶系

monoclinic

体积

515.16

Å³

晶胞参数 a

5.6599

晶胞参数 b

9.4404

晶胞参数 c

9.9023

α 角

90.00

β 角

103.18

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Li4Tl3V(GeO3)8

4.00 · 10.0%

3.00 · 7.5%

1.00 · 2.5%

8.00 · 20.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0338

eV/atom

形成能

-1.9993

eV/atom

校正后总能量

-259.7814

原始总能量

-241.2445

电子结构

间接带隙

0.7671

直接带隙

0.7671

费米能级态密度

-0.1133

总磁矩

2.0000

μB

其他信息

原型 ID

AB3C4D8E24_3_spg3

分解产物

Li2Ge7O15 TlVO3 Li2Ge2O5 Tl2O3

计算时间

2025-02-07 09:25:00

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: agm011069451).

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 agm011069451
data_agm011069451
_cell_length_a     5.65994
_cell_length_b     9.44035
_cell_length_c     9.90230
_cell_angle_alpha  90.00000
_cell_angle_beta   103.17850
_cell_angle_gamma  90.00000
_cell_volume       515.16443
_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 0.50000 0.27133 0.50000 1.00000
  Li2 Li 0.00000 0.76573 0.00000 1.00000
  Li3 Li 0.00000 0.73029 0.50000 1.00000
  Li4 Li 0.50000 0.23738 0.00000 1.00000
  Tl1 Tl 0.00000 0.11668 0.00000 1.00000
  Tl2 Tl 0.00000 0.39298 0.50000 1.00000
  Tl3 Tl 0.50000 0.88481 0.00000 1.00000
  V1 V 0.50000 0.60601 0.50000 1.00000
  Ge1 Ge 0.71402 0.90508 0.69317 1.00000
  Ge2 Ge 0.22706 0.42168 0.19997 1.00000
  Ge3 Ge 0.28598 0.90508 0.30683 1.00000
  Ge4 Ge 0.77294 0.42168 0.80003 1.00000
  Ge5 Ge 0.78336 0.08163 0.30578 1.00000
  Ge6 Ge 0.27994 0.58818 0.79902 1.00000
  Ge7 Ge 0.21664 0.08163 0.69422 1.00000
  Ge8 Ge 0.72006 0.58818 0.20098 1.00000
  O1 O 0.79051 0.91185 0.87877 1.00000
  O2 O 0.30686 0.43448 0.38604 1.00000
  O3 O 0.20949 0.91185 0.12123 1.00000
  O4 O 0.69314 0.43448 0.61396 1.00000
  O5 O 0.70955 0.08580 0.11960 1.00000
  O6 O 0.22866 0.58722 0.61476 1.00000
  O7 O 0.29045 0.08580 0.88040 1.00000
  O8 O 0.77134 0.58722 0.38524 1.00000
  O9 O 0.73516 0.74214 0.61222 1.00000
  O10 O 0.27645 0.25745 0.13021 1.00000
  O11 O 0.26484 0.74214 0.38778 1.00000
  O12 O 0.72355 0.25745 0.86979 1.00000
  O13 O 0.73211 0.24331 0.37985 1.00000
  O14 O 0.21771 0.74936 0.86931 1.00000
  O15 O 0.26789 0.24331 0.62015 1.00000
  O16 O 0.78229 0.74936 0.13069 1.00000
  O17 O 0.40202 0.95219 0.63868 1.00000
  O18 O 0.90862 0.45604 0.14851 1.00000
  O19 O 0.59798 0.95219 0.36132 1.00000
  O20 O 0.09138 0.45604 0.85149 1.00000
  O21 O 0.09454 0.03193 0.36372 1.00000
  O22 O 0.59462 0.54915 0.86607 1.00000
  O23 O 0.90546 0.03193 0.63628 1.00000
  O24 O 0.40538 0.54915 0.13393 1.00000

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