LiTl2(SeO3)2

Alexandria ALEX

Alex-ID: agm004570554 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

LiTl2(SeO3)2

Alex-ID

agm004570554

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

203.86

Å³

晶胞参数 a

6.6133

晶胞参数 b

5.3535

晶胞参数 c

8.4133

α 角

112.79

β 角

90.00

γ 角

128.15

组成

元素组成（原子分数）

组成信息

化学式

LiTl2(SeO3)2

1.00 · 9.1%

2.00 · 18.2%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.1285

eV/atom

形成能

-1.2904

eV/atom

校正后总能量

-57.5709

原始总能量

-53.3572

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.6900

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D6_711_spg12

分解产物

Tl2SeO4 Tl2Se2O5 Li2SeO3

计算时间

2022-06-24 04:31:09.816585

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: agm004570554).

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 agm004570554
data_agm004570554
_cell_length_a     6.61329
_cell_length_b     5.35347
_cell_length_c     8.41332
_cell_angle_alpha  112.79478
_cell_angle_beta   90.00000
_cell_angle_gamma  128.14572
_cell_volume       203.85624
_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 0.00000 0.50000 1.00000
  Tl1 Tl 0.65275 0.30550 0.21512 1.00000
  Tl2 Tl 0.34725 0.69450 0.78488 1.00000
  Se1 Se 0.93618 0.87236 0.74789 1.00000
  Se2 Se 0.06382 0.12764 0.25211 1.00000
  O1 O 0.74235 0.48470 0.53638 1.00000
  O2 O 0.13942 0.87149 0.25539 1.00000
  O3 O 0.26793 0.12851 0.74461 1.00000
  O4 O 0.86058 0.12851 0.74461 1.00000
  O5 O 0.73207 0.87149 0.25539 1.00000
  O6 O 0.25765 0.51530 0.46362 1.00000

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