CdP14Pb
Alexandria ALEXAlex-ID: agm005270692 · 空间群: Pnma (#62)
基础信息
化学式
CdP14Pb
Alex-ID
agm005270692
元素数
3
位点数
64
空间群
Pnma (#62)
晶系
orthorhombic
体积
1,484.74
ų
晶胞参数 a
9.8890
Å
晶胞参数 b
11.1353
Å
晶胞参数 c
13.4832
Å
α 角
90.00
°
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
CdP14Pb
Cd
4.00 · 6.3%
P
56.00 · 87.5%
Pb
4.00 · 6.3%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.0480
eV/atom
校正后总能量
-324.5515
eV
原始总能量
-324.5515
eV
电子结构
间接带隙
1.4679
eV
直接带隙
1.4679
eV
费米能级态密度
-0.0002
总磁矩
0.0000
μB
其他信息
原型 ID
ABC14_3_spg62
分解产物
CdP14Pb
计算时间
2023-01-01 22:41:50.277676
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: agm005270692).
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
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005270692
data_agm005270692
_cell_length_a 9.88904
_cell_length_b 11.13533
_cell_length_c 13.48318
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1484.73698
_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
Cd1 Cd 0.25000 0.50696 0.32050 1.00000
Cd2 Cd 0.75000 0.49304 0.67950 1.00000
Cd3 Cd 0.75000 0.00696 0.17950 1.00000
Cd4 Cd 0.25000 0.99304 0.82050 1.00000
P1 P 0.04820 0.36444 0.36378 1.00000
P2 P 0.95180 0.63556 0.63622 1.00000
P3 P 0.95180 0.86444 0.13622 1.00000
P4 P 0.54820 0.63556 0.63622 1.00000
P5 P 0.04820 0.13556 0.86378 1.00000
P6 P 0.45180 0.36444 0.36378 1.00000
P7 P 0.45180 0.13556 0.86378 1.00000
P8 P 0.54820 0.86444 0.13622 1.00000
P9 P 0.25000 0.65487 0.17028 1.00000
P10 P 0.75000 0.34513 0.82972 1.00000
P11 P 0.75000 0.15487 0.32972 1.00000
P12 P 0.25000 0.84513 0.67028 1.00000
P13 P 0.58225 0.28956 0.05886 1.00000
P14 P 0.41775 0.71044 0.94114 1.00000
P15 P 0.41775 0.78956 0.44114 1.00000
P16 P 0.08225 0.71044 0.94114 1.00000
P17 P 0.58225 0.21044 0.55886 1.00000
P18 P 0.91775 0.28956 0.05886 1.00000
P19 P 0.91775 0.21044 0.55886 1.00000
P20 P 0.08225 0.78956 0.44114 1.00000
P21 P 0.07670 0.17551 0.32297 1.00000
P22 P 0.92330 0.82449 0.67703 1.00000
P23 P 0.92330 0.67551 0.17703 1.00000
P24 P 0.57670 0.82449 0.67703 1.00000
P25 P 0.07670 0.32449 0.82297 1.00000
P26 P 0.42330 0.17551 0.32297 1.00000
P27 P 0.42330 0.32449 0.82297 1.00000
P28 P 0.57670 0.67551 0.17703 1.00000
P29 P 0.07820 0.58932 0.07955 1.00000
P30 P 0.92180 0.41068 0.92045 1.00000
P31 P 0.92180 0.08932 0.42045 1.00000
P32 P 0.57820 0.41068 0.92045 1.00000
P33 P 0.07820 0.91068 0.57955 1.00000
P34 P 0.42180 0.58932 0.07955 1.00000
P35 P 0.42180 0.91068 0.57955 1.00000
P36 P 0.57820 0.08932 0.42045 1.00000
P37 P 0.25000 0.10675 0.41139 1.00000
P38 P 0.75000 0.89325 0.58861 1.00000
P39 P 0.75000 0.60675 0.08861 1.00000
P40 P 0.25000 0.39325 0.91139 1.00000
P41 P 0.07637 0.15401 0.02456 1.00000
P42 P 0.92363 0.84599 0.97544 1.00000
P43 P 0.92363 0.65401 0.47544 1.00000
P44 P 0.57637 0.84599 0.97544 1.00000
P45 P 0.07637 0.34599 0.52456 1.00000
P46 P 0.42363 0.15401 0.02456 1.00000
P47 P 0.42363 0.34599 0.52456 1.00000
P48 P 0.57637 0.65401 0.47544 1.00000
P49 P 0.25000 0.66352 0.47245 1.00000
P50 P 0.75000 0.33648 0.52755 1.00000
P51 P 0.75000 0.16352 0.02755 1.00000
P52 P 0.25000 0.83648 0.97245 1.00000
P53 P 0.25000 0.27805 0.04839 1.00000
P54 P 0.75000 0.72195 0.95161 1.00000
P55 P 0.75000 0.77805 0.45161 1.00000
P56 P 0.25000 0.22195 0.54839 1.00000
Pb1 Pb 0.25000 0.59195 0.67106 1.00000
Pb2 Pb 0.75000 0.40805 0.32894 1.00000
Pb3 Pb 0.75000 0.09195 0.82894 1.00000
Pb4 Pb 0.25000 0.90805 0.17106 1.00000
