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Na2AcCeHg4

Alexandria ALEX

Alex-ID: agm034234703 · 空间群: R-3m (#166)

基础信息

化学式
Na2AcCeHg4
Alex-ID
agm034234703
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
223.07
ų
晶胞参数 a
9.4545
Å
晶胞参数 b
9.4545
Å
晶胞参数 c
9.4545
Å
α 角
33.00
°
β 角
33.00
°
γ 角
33.00
°

组成

元素组成(原子分数)
组成信息
化学式
Na2AcCeHg4
Na
2.00 · 25.0%
Ac
1.00 · 12.5%
Ce
1.00 · 12.5%
Hg
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0099
eV/atom
形成能
-0.2944
eV/atom
校正后总能量
-16.4791
eV
原始总能量
-16.4791
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.3924
总磁矩
1.1740
μB

其他信息

原型 ID

ABC2D4_337_spg166

分解产物

NaAcHg2 CeHg2 Na8Hg3 CeHg

计算时间

2024-09-30 13:58:08.412587

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: agm034234703).

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 agm034234703
data_agm034234703
_cell_length_a     9.45452
_cell_length_b     9.45452
_cell_length_c     9.45452
_cell_angle_alpha  32.99862
_cell_angle_beta   32.99862
_cell_angle_gamma  32.99862
_cell_volume       223.07486
_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
  Na1 Na 0.74838 0.74838 0.74838 1.00000
  Na2 Na 0.25162 0.25162 0.25162 1.00000
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.37266 0.37266 0.37266 1.00000
  Hg2 Hg 0.88053 0.88053 0.88053 1.00000
  Hg3 Hg 0.11947 0.11947 0.11947 1.00000
  Hg4 Hg 0.62734 0.62734 0.62734 1.00000
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