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Ba2PaTlSe5

Alexandria ALEX

Alex-ID: agm005178249 · 空间群: Immm (#71)

基础信息

化学式
Ba2PaTlSe5
Alex-ID
agm005178249
元素数
4
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
333.26
ų
晶胞参数 a
5.4184
Å
晶胞参数 b
7.8943
Å
晶胞参数 c
9.1444
Å
α 角
115.57
°
β 角
107.23
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2PaTlSe5
Ba
2.00 · 22.2%
Pa
1.00 · 11.1%
Tl
1.00 · 11.1%
Se
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0709
eV/atom
形成能
-1.4740
eV/atom
校正后总能量
-46.4296
eV
原始总能量
-46.4296
eV

电子结构

间接带隙
1.0165
eV
直接带隙
1.1476
eV
费米能级态密度
-0.0118
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_365_spg71

分解产物

Ba5(PaSe4)3 BaSe2 Ba2Pa(TlSe2)3 BaSe

计算时间

2023-01-19 13:54:20.334123

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: agm005178249).

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 agm005178249
data_agm005178249
_cell_length_a     5.41841
_cell_length_b     7.89435
_cell_length_c     9.14442
_cell_angle_alpha  115.57221
_cell_angle_beta   107.23362
_cell_angle_gamma  90.00000
_cell_volume       333.26074
_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 0.21007 0.21007 0.42013 1.00000
  Ba2 Ba 0.78993 0.78993 0.57987 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.63093 0.89300 0.26185 1.00000
  Se2 Se 0.36907 0.10700 0.73815 1.00000
  Se3 Se 0.36907 0.63115 0.73815 1.00000
  Se4 Se 0.63093 0.36885 0.26185 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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