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Ac2ThMgHg6

Alexandria ALEX

Alex-ID: agm004944153 · 空间群: C2/m (#12)

基础信息

化学式
Ac2ThMgHg6
Alex-ID
agm004944153
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
281.43
ų
晶胞参数 a
9.9064
Å
晶胞参数 b
4.9916
Å
晶胞参数 c
11.6424
Å
α 角
77.45
°
β 角
32.22
°
γ 角
89.71
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2ThMgHg6
Ac
2.00 · 20.0%
Th
1.00 · 10.0%
Mg
1.00 · 10.0%
Hg
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0445
eV/atom
形成能
-0.3221
eV/atom
校正后总能量
-22.6201
eV
原始总能量
-22.6201
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0137
eV
费米能级态密度
9.1875
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1622_spg12

分解产物

AcHg2 ThMgHg2

计算时间

2023-01-14 03:24:23.242291

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: agm004944153).

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 agm004944153
data_agm004944153
_cell_length_a     9.90640
_cell_length_b     4.99161
_cell_length_c     11.64241
_cell_angle_alpha  77.45282
_cell_angle_beta   32.22424
_cell_angle_gamma  89.71278
_cell_volume       281.42543
_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 0.21964 0.70477 0.58996 1.00000
  Ac2 Ac 0.78036 0.29523 0.41004 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.33984 0.60391 0.79422 1.00000
  Hg2 Hg 0.68974 0.98833 0.02134 1.00000
  Hg3 Hg 0.91994 0.19422 0.61151 1.00000
  Hg4 Hg 0.66016 0.39609 0.20578 1.00000
  Hg5 Hg 0.31026 0.01167 0.97866 1.00000
  Hg6 Hg 0.08006 0.80578 0.38849 1.00000
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