Pa2Pb4Se9

Alexandria ALEX

Alex-ID: agm005642161 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Pa2Pb4Se9

Alex-ID

agm005642161

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

975.25

Å³

晶胞参数 a

7.5048

晶胞参数 b

7.5062

晶胞参数 c

19.9900

α 角

90.01

β 角

90.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Pa2Pb4Se9

4.00 · 13.3%

8.00 · 26.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0137

eV/atom

形成能

-0.8886

eV/atom

校正后总能量

-157.1497

原始总能量

-157.1497

电子结构

间接带隙

0.8530

直接带隙

0.8958

费米能级态密度

-0.1273

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C9_141_spg2

分解产物

PbSe Pa2PbSe6

计算时间

2023-06-16 23:51:02.743904

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: agm005642161).

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 agm005642161
data_agm005642161
_cell_length_a     7.50476
_cell_length_b     7.50619
_cell_length_c     19.98995
_cell_angle_alpha  90.00526
_cell_angle_beta   89.99831
_cell_angle_gamma  60.00409
_cell_volume       975.25221
_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
  Pa1 Pa 0.99977 0.00008 0.34669 1.00000
  Pa2 Pa 0.99973 0.00009 0.15322 1.00000
  Pa3 Pa 0.00023 0.99992 0.65331 1.00000
  Pa4 Pa 0.00027 0.99991 0.84678 1.00000
  Pb1 Pb 0.33342 0.33334 0.98002 1.00000
  Pb2 Pb 0.33323 0.33341 0.48005 1.00000
  Pb3 Pb 0.66658 0.66666 0.01998 1.00000
  Pb4 Pb 0.33293 0.33350 0.17864 1.00000
  Pb5 Pb 0.66677 0.66659 0.51995 1.00000
  Pb6 Pb 0.66632 0.66675 0.32137 1.00000
  Pb7 Pb 0.33368 0.33325 0.67863 1.00000
  Pb8 Pb 0.66707 0.66650 0.82136 1.00000
  Se1 Se 0.00045 0.27806 0.75004 1.00000
  Se2 Se 0.27844 0.72166 0.75005 1.00000
  Se3 Se 0.72201 0.00007 0.75006 1.00000
  Se4 Se 0.99955 0.72194 0.24996 1.00000
  Se5 Se 0.72156 0.27834 0.24995 1.00000
  Se6 Se 0.27799 0.99993 0.24994 1.00000
  Se7 Se 0.69753 0.96786 0.41439 1.00000
  Se8 Se 0.96763 0.33451 0.41442 1.00000
  Se9 Se 0.33414 0.69799 0.41444 1.00000
  Se10 Se 0.66515 0.03252 0.08554 1.00000
  Se11 Se 0.30189 0.66554 0.08550 1.00000
  Se12 Se 0.03231 0.30205 0.08550 1.00000
  Se13 Se 0.30247 0.03214 0.58561 1.00000
  Se14 Se 0.03237 0.66549 0.58558 1.00000
  Se15 Se 0.66586 0.30201 0.58556 1.00000
  Se16 Se 0.33485 0.96748 0.91446 1.00000
  Se17 Se 0.69811 0.33446 0.91450 1.00000
  Se18 Se 0.96769 0.69795 0.91450 1.00000

获取直接链接