导航

HEAS Data Platform · 材料科学计算数据库

Pr6HgTe4

Alexandria ALEX

Alex-ID: agm006061237 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式
Pr6HgTe4
Alex-ID
agm006061237
元素数
3
位点数
22
空间群
R-3c (#167)
晶系
trigonal
体积
709.24
ų
晶胞参数 a
8.9184
Å
晶胞参数 b
8.9184
Å
晶胞参数 c
8.9184
Å
α 角
89.42
°
β 角
89.42
°
γ 角
90.58
°

组成

元素组成（原子分数）
组成信息
化学式
Pr6HgTe4
Pr
12.00 · 54.5%
Hg
2.00 · 9.1%
Te
8.00 · 36.4%

能量与稳定性

凸包上方能量
0.2031
eV/atom
形成能
-0.9476
eV/atom
校正后总能量
-104.1091
eV
原始总能量
-104.1091
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
19.9980
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6_35_spg167

分解产物

Pr5HgTe4 Pr

计算时间

2023-10-09 06:16:31

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: agm006061237).

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 agm006061237
data_agm006061237
_cell_length_a     8.91839
_cell_length_b     8.91839
_cell_length_c     8.91839
_cell_angle_alpha  89.41602
_cell_angle_beta   89.41600
_cell_angle_gamma  90.58399
_cell_volume       709.23780
_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
  Pr1 Pr 0.67827 0.05690 0.07468 1.00000
  Pr2 Pr 0.07468 0.32173 0.05690 1.00000
  Pr3 Pr 0.57468 0.44310 0.17827 1.00000
  Pr4 Pr 0.94310 0.07468 0.67827 1.00000
  Pr5 Pr 0.55690 0.17827 0.57468 1.00000
  Pr6 Pr 0.17827 0.42532 0.44310 1.00000
  Pr7 Pr 0.82173 0.57468 0.55690 1.00000
  Pr8 Pr 0.44310 0.82173 0.42532 1.00000
  Pr9 Pr 0.05690 0.92532 0.32173 1.00000
  Pr10 Pr 0.42532 0.55690 0.82173 1.00000
  Pr11 Pr 0.92532 0.67827 0.94310 1.00000
  Pr12 Pr 0.32173 0.94310 0.92532 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.36226 0.13774 0.25000 1.00000
  Te2 Te 0.86226 0.25000 0.36226 1.00000
  Te3 Te 0.25000 0.63774 0.13774 1.00000
  Te4 Te 0.25000 0.25000 0.75000 1.00000
  Te5 Te 0.75000 0.75000 0.25000 1.00000
  Te6 Te 0.75000 0.36226 0.86226 1.00000
  Te7 Te 0.13774 0.75000 0.63774 1.00000
  Te8 Te 0.63774 0.86226 0.75000 1.00000
获取直接链接