P4PbSe

Alexandria ALEX

Alex-ID: agm006209873 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

P4PbSe

Alex-ID

agm006209873

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

639.37

Å³

晶胞参数 a

8.1381

晶胞参数 b

8.2091

晶胞参数 c

10.9960

α 角

60.50

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

P4PbSe

4.00 · 16.7%

16.00 · 66.7%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.3136

eV/atom

形成能

0.1255

eV/atom

校正后总能量

-112.3421

原始总能量

-112.3421

电子结构

间接带隙

0.3574

直接带隙

0.3574

费米能级态密度

-0.1324

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_800_spg14

分解产物

PbSe P

计算时间

2023-11-19 05:37:59.158746

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: agm006209873).

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 agm006209873
data_agm006209873
_cell_length_a     8.13813
_cell_length_b     8.20908
_cell_length_c     10.99602
_cell_angle_alpha  60.49952
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       639.36603
_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
  Pb1 Pb 0.65824 0.19298 0.37893 1.00000
  Pb2 Pb 0.15824 0.30702 0.12107 1.00000
  Pb3 Pb 0.34176 0.80702 0.62107 1.00000
  Pb4 Pb 0.84176 0.69298 0.87893 1.00000
  P1 P 0.12590 0.88602 0.96587 1.00000
  P2 P 0.62590 0.61398 0.53413 1.00000
  P3 P 0.87410 0.11398 0.03413 1.00000
  P4 P 0.37410 0.38602 0.46587 1.00000
  P5 P 0.67532 0.93216 0.01996 1.00000
  P6 P 0.17532 0.56784 0.48004 1.00000
  P7 P 0.32468 0.06784 0.98004 1.00000
  P8 P 0.82468 0.43216 0.51996 1.00000
  P9 P 0.98148 0.60003 0.32779 1.00000
  P10 P 0.48148 0.89997 0.17221 1.00000
  P11 P 0.01852 0.39997 0.67221 1.00000
  P12 P 0.51852 0.10003 0.82779 1.00000
  P13 P 0.79595 0.31251 0.10037 1.00000
  P14 P 0.29595 0.18749 0.39963 1.00000
  P15 P 0.20405 0.68749 0.89963 1.00000
  P16 P 0.70405 0.81251 0.60037 1.00000
  Se1 Se 0.41541 0.59144 0.22744 1.00000
  Se2 Se 0.91541 0.90856 0.27256 1.00000
  Se3 Se 0.58459 0.40856 0.77256 1.00000
  Se4 Se 0.08459 0.09144 0.72744 1.00000

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