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Ba2ThGeSe5

Alexandria ALEX

Alex-ID: agm005149367 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ba2ThGeSe5
Alex-ID
agm005149367
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
582.78
ų
晶胞参数 a
4.4854
Å
晶胞参数 b
9.6604
Å
晶胞参数 c
13.8274
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.42
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2ThGeSe5
Ba
4.00 · 22.2%
Th
2.00 · 11.1%
Ge
2.00 · 11.1%
Se
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0719
eV/atom
形成能
-1.5154
eV/atom
校正后总能量
-93.9535
eV
原始总能量
-93.9535
eV

电子结构

间接带隙
0.3979
eV
直接带隙
1.0171
eV
费米能级态密度
0.3275
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_220_spg36

分解产物

Ba2ThSe4 BaTh2Se5 Ba2Ge2Se5 Ge

计算时间

2023-01-07 21:08:46.524199

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: agm005149367).

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 agm005149367
data_agm005149367
_cell_length_a     4.48541
_cell_length_b     9.66038
_cell_length_c     13.82738
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.42398
_cell_volume       582.78158
_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 0.87260 0.74519 0.80822 1.00000
  Ba2 Ba 0.09887 0.19773 0.67250 1.00000
  Ba3 Ba 0.12740 0.25481 0.30822 1.00000
  Ba4 Ba 0.90113 0.80227 0.17250 1.00000
  Th1 Th 0.78750 0.57501 0.52265 1.00000
  Th2 Th 0.21250 0.42499 0.02265 1.00000
  Ge1 Ge 0.54587 0.09174 0.94877 1.00000
  Ge2 Ge 0.45413 0.90826 0.44877 1.00000
  Se1 Se 0.36380 0.72761 0.99427 1.00000
  Se2 Se 0.68177 0.36354 0.88615 1.00000
  Se3 Se 0.49575 0.99150 0.76770 1.00000
  Se4 Se 0.27642 0.55283 0.66289 1.00000
  Se5 Se 0.93643 0.87286 0.56081 1.00000
  Se6 Se 0.63620 0.27239 0.49427 1.00000
  Se7 Se 0.31823 0.63646 0.38615 1.00000
  Se8 Se 0.50425 0.00850 0.26770 1.00000
  Se9 Se 0.72358 0.44717 0.16289 1.00000
  Se10 Se 0.06357 0.12714 0.06081 1.00000
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