Ac2TcAuO8

Alexandria ALEX

Alex-ID: agm004901892 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ac2TcAuO8

Alex-ID

agm004901892

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

176.78

Å³

晶胞参数 a

5.4434

晶胞参数 b

4.5004

晶胞参数 c

7.3087

α 角

92.70

β 角

84.07

γ 角

96.64

组成

元素组成（原子分数）

组成信息

化学式

Ac2TcAuO8

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0911

eV/atom

形成能

-2.4047

eV/atom

校正后总能量

-90.3821

原始总能量

-84.7637

电子结构

间接带隙

0.5626

直接带隙

0.5813

费米能级态密度

-0.2200

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_546_spg2

分解产物

AcO2 AcAuO3 Ac2TcO6 Ac(TcO4)3

计算时间

2023-01-07 14:53:46.711346

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: agm004901892).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004901892
data_agm004901892
_cell_length_a     5.44337
_cell_length_b     4.50045
_cell_length_c     7.30874
_cell_angle_alpha  92.69941
_cell_angle_beta   84.07430
_cell_angle_gamma  96.64486
_cell_volume       176.78163
_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
  Ac1 Ac 0.51582 0.30636 0.74558 1.00000
  Ac2 Ac 0.48418 0.69364 0.25442 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  O1 O 0.01292 0.79898 0.24413 1.00000
  O2 O 0.76234 0.69324 0.94110 1.00000
  O3 O 0.74234 0.19866 0.11500 1.00000
  O4 O 0.98708 0.20102 0.75587 1.00000
  O5 O 0.23766 0.30676 0.05890 1.00000
  O6 O 0.25766 0.80134 0.88500 1.00000
  O7 O 0.65584 0.78171 0.56355 1.00000
  O8 O 0.34416 0.21829 0.43645 1.00000

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