导航

HEAS Data Platform · 材料科学计算数据库

Pm6As3PS2

Alexandria ALEX

Alex-ID: agm044775554 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pm6As3PS2
Alex-ID
agm044775554
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
304.95
ų
晶胞参数 a
7.2141
Å
晶胞参数 b
7.2141
Å
晶胞参数 c
7.1836
Å
α 角
80.39
°
β 角
99.61
°
γ 角
59.94
°

组成

元素组成（原子分数）
组成信息
化学式
Pm6As3PS2
Pm
6.00 · 50.0%
As
3.00 · 25.0%
P
1.00 · 8.3%
S
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0049
eV/atom
形成能
-1.8549
eV/atom
校正后总能量
-78.3757
eV
原始总能量
-77.0488
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0075
eV
费米能级态密度
2.1085
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

Pm4As3S Pm2PS

计算时间

2025-04-01 17:18:40

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: agm044775554).

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 agm044775554
data_agm044775554
_cell_length_a     7.21412
_cell_length_b     7.21412
_cell_length_c     7.18358
_cell_angle_alpha  80.38544
_cell_angle_beta   99.61456
_cell_angle_gamma  59.93971
_cell_volume       304.95331
_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 0.41181 0.91766 0.74693 1.00000
  Pm2 Pm 0.24743 0.75257 0.25351 1.00000
  Pm3 Pm 0.58819 0.08234 0.25307 1.00000
  Pm4 Pm 0.08234 0.58819 0.74693 1.00000
  Pm5 Pm 0.75257 0.24743 0.74649 1.00000
  Pm6 Pm 0.91766 0.41181 0.25307 1.00000
  As1 As 0.16738 0.16738 0.00000 1.00000
  As2 As 0.83262 0.83262 0.00000 1.00000
  As3 As 0.50000 0.50000 0.00000 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  S1 S 0.33356 0.33356 0.50000 1.00000
  S2 S 0.66644 0.66644 0.50000 1.00000
获取直接链接