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Ba(Sr2Tl)2

Alexandria ALEX

Alex-ID: agm024892429 · 空间群: C2/m (#12)

基础信息

化学式
Ba(Sr2Tl)2
Alex-ID
agm024892429
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
319.01
ų
晶胞参数 a
7.9847
Å
晶胞参数 b
7.9847
Å
晶胞参数 c
10.5239
Å
α 角
66.03
°
β 角
113.97
°
γ 角
148.36
°

组成

元素组成(原子分数)
组成信息
化学式
Ba(Sr2Tl)2
Ba
1.00 · 14.3%
Sr
4.00 · 57.1%
Tl
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0324
eV/atom
形成能
-0.2411
eV/atom
校正后总能量
-15.1013
eV
原始总能量
-15.1013
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
6.7669
总磁矩
0.0774
μB

其他信息

原型 ID

AB2C4_453_spg1

分解产物

Ba2Tl Sr8Tl3

计算时间

2025-05-09 01:19:29

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: agm024892429).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm024892429
data_agm024892429
_cell_length_a     7.98466
_cell_length_b     7.98466
_cell_length_c     10.52388
_cell_angle_alpha  66.03123
_cell_angle_beta   113.96877
_cell_angle_gamma  148.36455
_cell_volume       319.01279
_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 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.12090 0.87910 0.43957 1.00000
  Sr2 Sr 0.87910 0.12090 0.56043 1.00000
  Sr3 Sr 0.65979 0.34021 0.81824 1.00000
  Sr4 Sr 0.34021 0.65979 0.18176 1.00000
  Tl1 Tl 0.68421 0.31579 0.22702 1.00000
  Tl2 Tl 0.31579 0.68421 0.77298 1.00000
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