Ba3Sr3Tl4

Alexandria ALEX

Alex-ID: agm005688153 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

Ba3Sr3Tl4

Alex-ID

agm005688153

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

420.64

Å³

晶胞参数 a

4.4227

晶胞参数 b

9.7525

晶胞参数 c

9.7524

α 角

90.32

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba3Sr3Tl4

3.00 · 30.0%

4.00 · 40.0%

能量与稳定性

凸包上方能量

0.0284

eV/atom

形成能

-0.3286

eV/atom

校正后总能量

-23.5875

原始总能量

-23.5875

电子结构

间接带隙

0.0000

直接带隙

0.0035

费米能级态密度

9.1734

总磁矩

0.0000

μB

其他信息

原型 ID

A3B3C4_6_spg38

分解产物

BaSrTl2 Sr2Tl Ba2Tl

计算时间

2023-06-29 09:21:31.047211

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: agm005688153).

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 agm005688153
data_agm005688153
_cell_length_a     4.42271
_cell_length_b     9.75245
_cell_length_c     9.75245
_cell_angle_alpha  90.31714
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       420.63834
_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 0.50000 0.84226 0.15774 1.00000
  Ba2 Ba 0.50000 0.33566 0.34175 1.00000
  Ba3 Ba 0.50000 0.65825 0.66434 1.00000
  Sr1 Sr 0.00000 0.49479 0.00062 1.00000
  Sr2 Sr 0.00000 0.99938 0.50521 1.00000
  Sr3 Sr 0.50000 0.16193 0.83807 1.00000
  Tl1 Tl 0.00000 0.63514 0.36486 1.00000
  Tl2 Tl 0.00000 0.35823 0.64177 1.00000
  Tl3 Tl 0.00000 0.87640 0.86204 1.00000
  Tl4 Tl 0.00000 0.13796 0.12360 1.00000

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