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Er8P3Pb3C

Alexandria ALEX

Alex-ID: agm004701409 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Er8P3Pb3C
Alex-ID
agm004701409
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
399.44
ų
晶胞参数 a
7.7154
Å
晶胞参数 b
7.7341
Å
晶胞参数 c
8.9290
Å
α 角
115.74
°
β 角
90.00
°
γ 角
119.95
°

组成

元素组成（原子分数）
组成信息
化学式
Er8P3Pb3C
Er
8.00 · 53.3%
P
3.00 · 20.0%
Pb
3.00 · 20.0%
C
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.1031
eV/atom
形成能
-0.8746
eV/atom
校正后总能量
-86.1997
eV
原始总能量
-86.1997
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.0514
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

Er5PPb3 Er7Pb3C2 Er2PbC ErP

计算时间

2023-02-08 15:15:43.546822

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: agm004701409).

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 agm004701409
data_agm004701409
_cell_length_a     7.71544
_cell_length_b     7.73410
_cell_length_c     8.92898
_cell_angle_alpha  115.74405
_cell_angle_beta   90.00433
_cell_angle_gamma  119.95275
_cell_volume       399.43675
_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
  Er1 Er 0.26726 0.53453 0.30222 1.00000
  Er2 Er 0.73274 0.46547 0.69778 1.00000
  Er3 Er 0.78810 0.57628 0.31671 1.00000
  Er4 Er 0.21190 0.42372 0.68329 1.00000
  Er5 Er 0.78801 0.02873 0.31658 1.00000
  Er6 Er 0.21199 0.97127 0.68342 1.00000
  Er7 Er 0.24059 0.02857 0.31651 1.00000
  Er8 Er 0.75941 0.97143 0.68349 1.00000
  P1 P 0.50000 0.00000 0.50000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  Pb3 Pb 0.50000 0.50000 0.00000 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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