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CsTc2AuO8

Alexandria ALEX

Alex-ID: agm004874971 · 空间群: C2/m (#12)

基础信息

化学式
CsTc2AuO8
Alex-ID
agm004874971
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
248.69
ų
晶胞参数 a
5.9086
Å
晶胞参数 b
6.7404
Å
晶胞参数 c
7.9695
Å
α 角
63.23
°
β 角
68.24
°
γ 角
64.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsTc2AuO8
Cs
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
0.0512
eV/atom
形成能
-1.7452
eV/atom
校正后总能量
-85.4739
eV
原始总能量
-79.8556
eV

电子结构

间接带隙
0.8287
eV
直接带隙
0.8501
eV
费米能级态密度
-0.1527
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_514_spg12

分解产物

Tc2O7 Au2O3 CsTcO4 Au

计算时间

2023-01-07 15:33:56.468510

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: agm004874971).

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 agm004874971
data_agm004874971
_cell_length_a     5.90856
_cell_length_b     6.74042
_cell_length_c     7.96948
_cell_angle_alpha  63.22740
_cell_angle_beta   68.24126
_cell_angle_gamma  64.00498
_cell_volume       248.69421
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Tc1 Tc 0.30097 0.22954 0.16852 1.00000
  Tc2 Tc 0.69903 0.77046 0.83148 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  O1 O 0.85556 0.61507 0.67381 1.00000
  O2 O 0.67854 0.57554 0.06738 1.00000
  O3 O 0.14444 0.38493 0.32619 1.00000
  O4 O 0.32146 0.42446 0.93262 1.00000
  O5 O 0.61464 0.04578 0.20713 1.00000
  O6 O 0.38536 0.95422 0.79287 1.00000
  O7 O 0.13245 0.04578 0.20713 1.00000
  O8 O 0.86755 0.95422 0.79287 1.00000
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