导航

HEAS Data Platform · 材料科学计算数据库

Ba8HgPt3I4

Alexandria ALEX

Alex-ID: agm004716482 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ba8HgPt3I4
Alex-ID
agm004716482
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
668.95
ų
晶胞参数 a
9.3909
Å
晶胞参数 b
10.3021
Å
晶胞参数 c
9.3902
Å
α 角
117.12
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba8HgPt3I4
Ba
8.00 · 50.0%
Hg
1.00 · 6.3%
Pt
3.00 · 18.8%
I
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0139
eV/atom
形成能
-1.0714
eV/atom
校正后总能量
-57.3494
eV
原始总能量
-57.3494
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0494
eV
费米能级态密度
11.5006
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_70_spg166

分解产物

Ba4Pt2I Ba2PtI BaHg BaI2

计算时间

2023-02-04 04:44:21.990626

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: agm004716482).

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 agm004716482
data_agm004716482
_cell_length_a     9.39093
_cell_length_b     10.30207
_cell_length_c     9.39019
_cell_angle_alpha  117.11554
_cell_angle_beta   120.00261
_cell_angle_gamma  90.00000
_cell_volume       668.95288
_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 0.24253 0.70451 0.96215 1.00000
  Ba2 Ba 0.24249 0.70444 0.48498 1.00000
  Ba3 Ba 0.26716 0.30163 0.53433 1.00000
  Ba4 Ba 0.71963 0.70451 0.96215 1.00000
  Ba5 Ba 0.28037 0.29549 0.03785 1.00000
  Ba6 Ba 0.73284 0.69837 0.46567 1.00000
  Ba7 Ba 0.75751 0.29556 0.51502 1.00000
  Ba8 Ba 0.75747 0.29549 0.03785 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
获取直接链接