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RbTc2AuO8

Alexandria ALEX

Alex-ID: agm004874834 · 空间群: C2/m (#12)

基础信息

化学式
RbTc2AuO8
Alex-ID
agm004874834
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
233.21
ų
晶胞参数 a
5.8750
Å
晶胞参数 b
6.6843
Å
晶胞参数 c
7.7102
Å
α 角
61.44
°
β 角
67.61
°
γ 角
63.93
°

组成

元素组成(原子分数)
组成信息
化学式
RbTc2AuO8
Rb
1.00 · 8.3%
Tc
2.00 · 16.7%
Au
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0582
eV/atom
形成能
-1.7302
eV/atom
校正后总能量
-85.4052
eV
原始总能量
-79.7868
eV

电子结构

间接带隙
0.8141
eV
直接带隙
0.8343
eV
费米能级态密度
-0.1718
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_514_spg12

分解产物

Tc2O7 Au2O3 RbTcO4 Au

计算时间

2023-01-06 02:09:28.714434

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: agm004874834).

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 agm004874834
data_agm004874834
_cell_length_a     5.87495
_cell_length_b     6.68431
_cell_length_c     7.71017
_cell_angle_alpha  61.44295
_cell_angle_beta   67.60514
_cell_angle_gamma  63.93065
_cell_volume       233.21412
_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
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Tc1 Tc 0.29971 0.22570 0.17488 1.00000
  Tc2 Tc 0.70029 0.77430 0.82512 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  O1 O 0.85913 0.61559 0.66614 1.00000
  O2 O 0.67482 0.57457 0.07579 1.00000
  O3 O 0.14087 0.38441 0.33386 1.00000
  O4 O 0.32518 0.42543 0.92421 1.00000
  O5 O 0.61365 0.03735 0.21913 1.00000
  O6 O 0.38635 0.96265 0.78087 1.00000
  O7 O 0.12987 0.03735 0.21913 1.00000
  O8 O 0.87013 0.96265 0.78087 1.00000
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