H6PbC3S2IN
Alexandria ALEXAlex-ID: agm005290765 · 空间群: P2_1/c (#14)
基础信息
化学式
H6PbC3S2IN
Alex-ID
agm005290765
元素数
6
位点数
56
空间群
P2_1/c (#14)
晶系
monoclinic
体积
932.50
ų
晶胞参数 a
8.1559
Å
晶胞参数 b
10.6907
Å
晶胞参数 c
11.8081
Å
α 角
115.08
°
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
H6PbC3S2IN
H
24.00 · 42.9%
Pb
4.00 · 7.1%
C
12.00 · 21.4%
S
8.00 · 14.3%
I
4.00 · 7.1%
N
4.00 · 7.1%
能量与稳定性
凸包上方能量
0.1352
eV/atom
形成能
-0.3626
eV/atom
校正后总能量
-294.6117
eV
原始总能量
-289.3040
eV
电子结构
间接带隙
2.7574
eV
直接带隙
2.8305
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABCD2E3F6_2_spg14
分解产物
CS14 H4IN H4C PbS C
计算时间
2024-10-05 07:31:22
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: agm005290765).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005290765
data_agm005290765
_cell_length_a 8.15586
_cell_length_b 10.69073
_cell_length_c 11.80813
_cell_angle_alpha 115.08039
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 932.50052
_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
H1 H 0.04407 0.12165 0.97578 1.00000
H2 H 0.54407 0.87835 0.52422 1.00000
H3 H 0.95593 0.87835 0.02422 1.00000
H4 H 0.45593 0.12165 0.47578 1.00000
H5 H 0.10852 0.95844 0.85530 1.00000
H6 H 0.60852 0.04156 0.64470 1.00000
H7 H 0.89148 0.04156 0.14470 1.00000
H8 H 0.39148 0.95844 0.35530 1.00000
H9 H 0.24641 0.10200 0.91216 1.00000
H10 H 0.74641 0.89800 0.58784 1.00000
H11 H 0.75359 0.89800 0.08784 1.00000
H12 H 0.25359 0.10200 0.41216 1.00000
H13 H 0.05555 0.05164 0.60020 1.00000
H14 H 0.55555 0.94836 0.89980 1.00000
H15 H 0.94445 0.94836 0.39980 1.00000
H16 H 0.44445 0.05164 0.10020 1.00000
H17 H 0.25125 0.04186 0.66371 1.00000
H18 H 0.75125 0.95814 0.83629 1.00000
H19 H 0.74875 0.95814 0.33629 1.00000
H20 H 0.24875 0.04186 0.16371 1.00000
H21 H 0.09737 0.91595 0.64797 1.00000
H22 H 0.59737 0.08405 0.85203 1.00000
H23 H 0.90263 0.08405 0.35203 1.00000
H24 H 0.40263 0.91595 0.14797 1.00000
Pb1 Pb 0.76400 0.51012 0.88877 1.00000
Pb2 Pb 0.26400 0.48988 0.61123 1.00000
Pb3 Pb 0.23600 0.48988 0.11123 1.00000
Pb4 Pb 0.73600 0.51012 0.38877 1.00000
C1 C 0.97159 0.22798 0.82026 1.00000
C2 C 0.47159 0.77202 0.67974 1.00000
C3 C 0.02841 0.77202 0.17974 1.00000
C4 C 0.52841 0.22798 0.32026 1.00000
C5 C 0.11705 0.07126 0.89048 1.00000
C6 C 0.61705 0.92874 0.60952 1.00000
C7 C 0.88295 0.92874 0.10952 1.00000
C8 C 0.38295 0.07126 0.39048 1.00000
C9 C 0.11878 0.02498 0.66864 1.00000
C10 C 0.61878 0.97502 0.83136 1.00000
C11 C 0.88122 0.97502 0.33136 1.00000
C12 C 0.38122 0.02498 0.16864 1.00000
S1 S 0.90653 0.32669 0.97279 1.00000
S2 S 0.40653 0.67331 0.52721 1.00000
S3 S 0.09347 0.67331 0.02721 1.00000
S4 S 0.59347 0.32669 0.47279 1.00000
S5 S 0.91979 0.27893 0.70502 1.00000
S6 S 0.41979 0.72107 0.79498 1.00000
S7 S 0.08021 0.72107 0.29498 1.00000
S8 S 0.58021 0.27893 0.20502 1.00000
I1 I 0.58100 0.64880 0.18264 1.00000
I2 I 0.08100 0.35120 0.31736 1.00000
I3 I 0.41900 0.35120 0.81736 1.00000
I4 I 0.91900 0.64880 0.68264 1.00000
N1 N 0.05816 0.11174 0.79401 1.00000
N2 N 0.55816 0.88826 0.70599 1.00000
N3 N 0.94184 0.88826 0.20599 1.00000
N4 N 0.44184 0.11174 0.29401 1.00000
