Pm6AsSe4S

Alexandria ALEX

Alex-ID: agm081503003 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Pm6AsSe4S

Alex-ID

agm081503003

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

309.78

Å³

晶胞参数 a

7.2597

晶胞参数 b

7.2597

晶胞参数 c

7.2291

α 角

80.48

β 角

99.52

γ 角

59.57

组成

元素组成（原子分数）

组成信息

化学式

Pm6AsSe4S

6.00 · 50.0%

1.00 · 8.3%

4.00 · 33.3%

1.00 · 8.3%

能量与稳定性

凸包上方能量

0.0111

eV/atom

形成能

-1.8916

eV/atom

校正后总能量

-73.9424

原始总能量

-73.2789

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.9962

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D6_125_spg12

分解产物

Pm2SeS Pm4AsSe3

计算时间

2025-02-26 04:54:13

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: agm081503003).

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 agm081503003
data_agm081503003
_cell_length_a     7.25972
_cell_length_b     7.25972
_cell_length_c     7.22905
_cell_angle_alpha  80.47951
_cell_angle_beta   99.52049
_cell_angle_gamma  59.57235
_cell_volume       309.77680
_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 0.58862 0.09773 0.24490 1.00000
  Pm2 Pm 0.41138 0.90227 0.75510 1.00000
  Pm3 Pm 0.09773 0.58862 0.75510 1.00000
  Pm4 Pm 0.90227 0.41138 0.24490 1.00000
  Pm5 Pm 0.25303 0.74697 0.24853 1.00000
  Pm6 Pm 0.74697 0.25303 0.75147 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.83229 0.83229 0.00000 1.00000
  Se2 Se 0.16771 0.16771 0.00000 1.00000
  Se3 Se 0.67071 0.67071 0.50000 1.00000
  Se4 Se 0.32929 0.32929 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000

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