Ac2HgO

Alexandria ALEX

Alex-ID: agm005686360 · 空间群: P3_121 (#152)

Alexandria Database API

基础信息

化学式

Ac2HgO

Alex-ID

agm005686360

元素数

位点数

空间群

P3_121 (#152)

晶系

trigonal

体积

388.53

Å³

晶胞参数 a

7.5556

晶胞参数 b

7.5556

晶胞参数 c

7.8589

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

Ac2HgO

6.00 · 50.0%

3.00 · 25.0%

能量与稳定性

凸包上方能量

0.0456

eV/atom

形成能

-1.7435

eV/atom

校正后总能量

-61.5302

原始总能量

-59.4233

电子结构

间接带隙

0.0000

直接带隙

0.0115

费米能级态密度

8.8920

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2_8057_spg152

分解产物

Ac2HgO2 AcHg Ac

计算时间

2023-07-13 06:03:15.001059

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: agm005686360).

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 agm005686360
data_agm005686360
_cell_length_a     7.55557
_cell_length_b     7.55557
_cell_length_c     7.85893
_cell_angle_alpha  89.99993
_cell_angle_beta   90.00004
_cell_angle_gamma  119.99998
_cell_volume       388.53400
_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 0.87492 0.28785 0.94266 1.00000
  Ac2 Ac 0.41293 0.12508 0.60932 1.00000
  Ac3 Ac 0.71215 0.58707 0.27599 1.00000
  Ac4 Ac 0.28785 0.87492 0.05734 1.00000
  Ac5 Ac 0.12508 0.41293 0.39068 1.00000
  Ac6 Ac 0.58707 0.71215 0.72401 1.00000
  Hg1 Hg 0.33545 0.33545 1.00000 1.00000
  Hg2 Hg 1.00000 0.66455 0.66667 1.00000
  Hg3 Hg 0.66455 1.00000 0.33333 1.00000
  O1 O 0.44019 0.44019 0.50000 1.00000
  O2 O 0.00000 0.55981 0.16667 1.00000
  O3 O 0.55981 0.00000 0.83333 1.00000

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