Pm6S5Cl

Alexandria ALEX

Alex-ID: agm006124666 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Pm6S5Cl

Alex-ID

agm006124666

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

280.12

Å³

晶胞参数 a

6.9910

晶胞参数 b

6.9910

晶胞参数 c

6.9985

α 角

99.57

β 角

99.57

γ 角

119.77

组成

元素组成（原子分数）

组成信息

化学式

Pm6S5Cl

5.00 · 41.7%

1.00 · 8.3%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0286

eV/atom

形成能

-2.2538

eV/atom

校正后总能量

-77.4398

原始总能量

-74.1225

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.6499

总磁矩

0.0000

μB

其他信息

原型 ID

AB5C6_83_spg12

分解产物

Pm6S5 Pm2SCl2 PmS

计算时间

2023-09-09 07:39:10.200677

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: agm006124666).

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 agm006124666
data_agm006124666
_cell_length_a     6.99102
_cell_length_b     6.99102
_cell_length_c     6.99852
_cell_angle_alpha  99.57064
_cell_angle_beta   99.57065
_cell_angle_gamma  119.77256
_cell_volume       280.12289
_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
  S1 S 0.83937 0.16063 0.50000 1.00000
  S2 S 0.66782 0.33218 0.00000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
  S4 S 0.33218 0.66782 1.00000 1.00000
  S5 S 0.16063 0.83937 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.43696 0.08779 0.26301 1.00000
  Pm2 Pm 0.91221 0.56304 0.73699 1.00000
  Pm3 Pm 0.26362 0.26362 0.74128 1.00000
  Pm4 Pm 0.73638 0.73638 0.25872 1.00000
  Pm5 Pm 0.08779 0.43696 0.26301 1.00000
  Pm6 Pm 0.56304 0.91221 0.73699 1.00000

获取直接链接