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AcHgPb2

Alexandria ALEX

Alex-ID: agm013377520 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
AcHgPb2
Alex-ID
agm013377520
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
248.54
ų
晶胞参数 a
10.4169
Å
晶胞参数 b
10.4169
Å
晶胞参数 c
10.4169
Å
α 角
152.01
°
β 角
152.01
°
γ 角
40.00
°

组成

元素组成（原子分数）
组成信息
化学式
AcHgPb2
Ac
2.00 · 25.0%
Hg
2.00 · 25.0%
Pb
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0028
eV/atom
形成能
-0.4031
eV/atom
校正后总能量
-26.9967
eV
原始总能量
-26.9967
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0394
eV
费米能级态密度
4.1416
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_173_spg42

分解产物

Ac2HgPb5 AcHg3

计算时间

2024-11-09 21:14:27.381749

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: agm013377520).

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 agm013377520
data_agm013377520
_cell_length_a     10.41685
_cell_length_b     10.41685
_cell_length_c     10.41685
_cell_angle_alpha  152.00676
_cell_angle_beta   152.00676
_cell_angle_gamma  40.00342
_cell_volume       248.53947
_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 0.12789 0.12789 0.00000 1.00000
  Ac2 Ac 0.87211 0.87211 0.00000 1.00000
  Hg1 Hg 0.25000 0.75000 0.50000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  Pb3 Pb 0.36721 0.36721 0.00000 1.00000
  Pb4 Pb 0.63279 0.63279 0.00000 1.00000
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