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Ba3(Tl2Rh)2

Alexandria ALEX

Alex-ID: agm005675065 · 空间群: C2/m (#12)

基础信息

化学式
Ba3(Tl2Rh)2
Alex-ID
agm005675065
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
281.28
ų
晶胞参数 a
5.0672
Å
晶胞参数 b
6.5950
Å
晶胞参数 c
9.1988
Å
α 角
82.72
°
β 角
90.02
°
γ 角
67.48
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3(Tl2Rh)2
Ba
3.00 · 33.3%
Tl
4.00 · 44.4%
Rh
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0435
eV/atom
形成能
-0.2866
eV/atom
校正后总能量
-32.5156
eV
原始总能量
-32.5156
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0177
eV
费米能级态密度
6.5121
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_506_spg12

分解产物

Ba3(TlRh)4 Ba3Tl3Rh2 BaTl2

计算时间

2023-06-28 01:47:06.999877

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: agm005675065).

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 agm005675065
data_agm005675065
_cell_length_a     5.06720
_cell_length_b     6.59501
_cell_length_c     9.19876
_cell_angle_alpha  82.71618
_cell_angle_beta   90.01988
_cell_angle_gamma  67.48468
_cell_volume       281.28224
_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 0.61207 0.77613 0.69034 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.38793 0.22387 0.30966 1.00000
  Tl1 Tl 0.70365 0.59188 0.09669 1.00000
  Tl2 Tl 0.29635 0.40812 0.90331 1.00000
  Tl3 Tl 0.89192 0.21710 0.60573 1.00000
  Tl4 Tl 0.10808 0.78290 0.39427 1.00000
  Rh1 Rh 0.70410 0.59013 0.39477 1.00000
  Rh2 Rh 0.29590 0.40987 0.60523 1.00000
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