Ba3Sr6Tl

Alexandria ALEX

Alex-ID: agm006014591 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Ba3Sr6Tl

Alex-ID

agm006014591

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

1,081.81

Å³

晶胞参数 a

4.2270

晶胞参数 b

14.5904

晶胞参数 c

19.3386

α 角

114.90

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

Ba3Sr6Tl

6.00 · 30.0%

12.00 · 60.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.0850

eV/atom

形成能

-0.0119

eV/atom

校正后总能量

-36.7809

原始总能量

-36.7809

电子结构

间接带隙

0.0000

直接带隙

0.0005

费米能级态密度

28.6009

总磁矩

0.0001

μB

其他信息

原型 ID

AB3C6_1447_spg11

分解产物

Ba15Sr Sr8Tl3 Sr

计算时间

2023-09-22 06:15:43

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: agm006014591).

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 agm006014591
data_agm006014591
_cell_length_a     4.22701
_cell_length_b     14.59044
_cell_length_c     19.33861
_cell_angle_alpha  114.90155
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1081.80857
_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 0.75000 0.35187 0.83068 1.00000
  Ba2 Ba 0.25000 0.64813 0.16932 1.00000
  Ba3 Ba 0.75000 0.63297 0.50976 1.00000
  Ba4 Ba 0.25000 0.36703 0.49024 1.00000
  Ba5 Ba 0.75000 0.14060 0.08062 1.00000
  Ba6 Ba 0.25000 0.85940 0.91938 1.00000
  Sr1 Sr 0.75000 0.55969 0.72578 1.00000
  Sr2 Sr 0.25000 0.44031 0.27422 1.00000
  Sr3 Sr 0.75000 0.87549 0.13315 1.00000
  Sr4 Sr 0.25000 0.12451 0.86685 1.00000
  Sr5 Sr 0.75000 0.39171 0.04667 1.00000
  Sr6 Sr 0.25000 0.60829 0.95333 1.00000
  Sr7 Sr 0.75000 0.76629 0.36235 1.00000
  Sr8 Sr 0.25000 0.23371 0.63765 1.00000
  Sr9 Sr 0.75000 0.07156 0.43292 1.00000
  Sr10 Sr 0.25000 0.92844 0.56708 1.00000
  Sr11 Sr 0.75000 0.86392 0.72740 1.00000
  Sr12 Sr 0.25000 0.13608 0.27260 1.00000
  Tl1 Tl 0.75000 0.09375 0.70624 1.00000
  Tl2 Tl 0.25000 0.90625 0.29376 1.00000

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