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Pm6HgTe5

Alexandria ALEX

Alex-ID: agm033370083 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pm6HgTe5
Alex-ID
agm033370083
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
377.48
ų
晶胞参数 a
9.9921
Å
晶胞参数 b
9.9921
Å
晶胞参数 c
9.0883
Å
α 角
76.84
°
β 角
103.16
°
γ 角
154.67
°

组成

元素组成（原子分数）
组成信息
化学式
Pm6HgTe5
Pm
6.00 · 50.0%
Hg
1.00 · 8.3%
Te
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0157
eV/atom
形成能
-1.2585
eV/atom
校正后总能量
-59.6754
eV
原始总能量
-59.6754
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0500
eV
费米能级态密度
6.6492
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

Pm6HgTe5

计算时间

2025-03-02 04:48:01

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: agm033370083).

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 agm033370083
data_agm033370083
_cell_length_a     9.99209
_cell_length_b     9.99209
_cell_length_c     9.08834
_cell_angle_alpha  76.84313
_cell_angle_beta   103.15687
_cell_angle_gamma  154.67135
_cell_volume       377.48151
_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
  Pm1 Pm 0.33901 0.66099 0.41997 1.00000
  Pm2 Pm 0.66532 0.33468 0.08263 1.00000
  Pm3 Pm 0.66099 0.33901 0.58003 1.00000
  Pm4 Pm 0.99906 0.00094 0.74240 1.00000
  Pm5 Pm 0.00094 0.99906 0.25760 1.00000
  Pm6 Pm 0.33468 0.66532 0.91737 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.82967 0.17033 0.66568 1.00000
  Te3 Te 0.17033 0.82967 0.33432 1.00000
  Te4 Te 0.83280 0.16720 0.16588 1.00000
  Te5 Te 0.16720 0.83280 0.83412 1.00000
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