AcTh5Os3

Alexandria ALEX

Alex-ID: agm072581237 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式

AcTh5Os3

Alex-ID

agm072581237

元素数

位点数

空间群

P6/mmm (#191)

晶系

hexagonal

体积

262.77

Å³

晶胞参数 a

6.0589

晶胞参数 b

6.0589

晶胞参数 c

8.2654

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

AcTh5Os3

1.00 · 11.1%

5.00 · 55.6%

3.00 · 33.3%

能量与稳定性

凸包上方能量

0.1695

eV/atom

形成能

-0.1159

eV/atom

校正后总能量

-75.9531

原始总能量

-75.9531

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.2124

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C5_1064_spg191

分解产物

Th5Os3 Ac4Os Th7Os3

计算时间

2024-09-24 16:50:26.562349

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: agm072581237).

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 agm072581237
data_agm072581237
_cell_length_a     6.05890
_cell_length_b     6.05890
_cell_length_c     8.26538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       262.77320
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Th2 Th 0.66667 0.33333 0.77422 1.00000
  Th3 Th 0.33333 0.66667 0.22578 1.00000
  Th4 Th 0.33333 0.66667 0.77422 1.00000
  Th5 Th 0.66667 0.33333 0.22578 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.50000 1.00000

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