Ba2Li3HgPb4

Alexandria ALEX

Alex-ID: agm004536670 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式

Ba2Li3HgPb4

Alex-ID

agm004536670

元素数

位点数

空间群

P-4m2 (#115)

晶系

tetragonal

体积

293.01

Å³

晶胞参数 a

4.9703

晶胞参数 b

4.9703

晶胞参数 c

11.8608

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba2Li3HgPb4

2.00 · 20.0%

3.00 · 30.0%

1.00 · 10.0%

4.00 · 40.0%

能量与稳定性

凸包上方能量

0.0430

eV/atom

形成能

-0.3824

eV/atom

校正后总能量

-28.6050

原始总能量

-28.6050

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.9304

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D4_7_spg115

分解产物

Ba3Pb5 Li8Pb3 LiHg BaPb

计算时间

2022-06-21 07:29:01.935213

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: agm004536670).

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 agm004536670
data_agm004536670
_cell_length_a     4.97031
_cell_length_b     4.97031
_cell_length_c     11.86078
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.00846
_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
  Ba1 Ba 0.50000 0.00000 0.25349 1.00000
  Ba2 Ba 0.00000 0.50000 0.74651 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.87536 1.00000
  Li3 Li 0.00000 0.50000 0.12464 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.50000 0.00000 0.63864 1.00000
  Pb4 Pb 0.00000 0.50000 0.36136 1.00000

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