LiTi2S4Br10O

Alexandria ALEX

Alex-ID: agm011228014 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiTi2S4Br10O

Alex-ID

agm011228014

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

610.56

Å³

晶胞参数 a

9.0134

晶胞参数 b

7.8311

晶胞参数 c

10.5410

α 角

64.86

β 角

70.55

γ 角

67.88

组成

元素组成（原子分数）

组成信息

化学式

LiTi2S4Br10O

1.00 · 5.6%

2.00 · 11.1%

4.00 · 22.2%

10.00 · 55.6%

1.00 · 5.6%

能量与稳定性

凸包上方能量

0.1047

eV/atom

形成能

-1.0145

eV/atom

校正后总能量

-74.1621

原始总能量

-70.8059

电子结构

间接带隙

0.0000

直接带隙

0.0675

费米能级态密度

8.2597

总磁矩

1.1179

μB

其他信息

原型 ID

ABC2D4E10_51_spg1

分解产物

S5Br2 LiBr TiBr4 Li2SO4

计算时间

2024-05-29 23:23:00.056841

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: agm011228014).

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 agm011228014
data_agm011228014
_cell_length_a     9.01337
_cell_length_b     7.83108
_cell_length_c     10.54095
_cell_angle_alpha  64.86179
_cell_angle_beta   70.55464
_cell_angle_gamma  67.87830
_cell_volume       610.56299
_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 0.00000 0.00000 1.00000
  Ti1 Ti 0.36324 0.08860 0.88063 1.00000
  Ti2 Ti 0.63676 0.91140 0.11937 1.00000
  S1 S 0.10613 0.94436 0.37611 1.00000
  S2 S 0.87268 0.94237 0.48389 1.00000
  S3 S 0.12732 0.05763 0.51611 1.00000
  S4 S 0.89387 0.05564 0.62389 1.00000
  Br1 Br 0.90517 0.78420 0.27473 1.00000
  Br2 Br 0.43114 0.38798 0.72012 1.00000
  Br3 Br 0.87592 0.76737 0.95821 1.00000
  Br4 Br 0.44929 0.08755 0.29703 1.00000
  Br5 Br 0.56886 0.61202 0.27988 1.00000
  Br6 Br 0.70814 0.24096 0.00924 1.00000
  Br7 Br 0.55071 0.91245 0.70297 1.00000
  Br8 Br 0.29186 0.75904 0.99076 1.00000
  Br9 Br 0.12408 0.23263 0.04179 1.00000
  Br10 Br 0.09483 0.21580 0.72527 1.00000
  O1 O 0.50000 0.00000 0.00000 1.00000

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