P4S3
Alexandria ALEXAlex-ID: agm005283411 · 空间群: Pnma (#62)
基础信息
化学式
P4S3
Alex-ID
agm005283411
元素数
2
位点数
56
空间群
Pnma (#62)
晶系
orthorhombic
体积
1,824.91
ų
晶胞参数 a
10.4676
Å
晶胞参数 b
11.4082
Å
晶胞参数 c
15.2818
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
P4S3
P
32.00 · 57.1%
S
24.00 · 42.9%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.4307
eV/atom
校正后总能量
-296.2924
eV
原始总能量
-280.3693
eV
电子结构
间接带隙
2.8632
eV
直接带隙
2.8632
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
A3B4_92_spg62
分解产物
P4S3
计算时间
2022-12-01 23:41:36
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: agm005283411).
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 agm005283411
data_agm005283411
_cell_length_a 10.46761
_cell_length_b 11.40821
_cell_length_c 15.28184
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1824.90694
_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
P1 P 0.85790 0.05109 0.76570 1.00000
P2 P 0.35790 0.94891 0.23430 1.00000
P3 P 0.64210 0.55109 0.73430 1.00000
P4 P 0.14210 0.44891 0.26570 1.00000
P5 P 0.14210 0.94891 0.23430 1.00000
P6 P 0.64210 0.05109 0.76570 1.00000
P7 P 0.35790 0.44891 0.26570 1.00000
P8 P 0.85790 0.55109 0.73430 1.00000
P9 P 0.25000 0.79859 0.17317 1.00000
P10 P 0.75000 0.20141 0.82683 1.00000
P11 P 0.25000 0.29859 0.32683 1.00000
P12 P 0.75000 0.70141 0.67317 1.00000
P13 P 0.85784 0.72583 0.15734 1.00000
P14 P 0.35784 0.27417 0.84266 1.00000
P15 P 0.64216 0.22583 0.34266 1.00000
P16 P 0.14216 0.77417 0.65734 1.00000
P17 P 0.14216 0.27417 0.84266 1.00000
P18 P 0.64216 0.72583 0.15734 1.00000
P19 P 0.35784 0.77417 0.65734 1.00000
P20 P 0.85784 0.22583 0.34266 1.00000
P21 P 0.25000 0.46821 0.98512 1.00000
P22 P 0.75000 0.53179 0.01488 1.00000
P23 P 0.25000 0.96821 0.51488 1.00000
P24 P 0.75000 0.03179 0.48512 1.00000
P25 P 0.75000 0.08266 0.27245 1.00000
P26 P 0.25000 0.91734 0.72755 1.00000
P27 P 0.75000 0.58266 0.22755 1.00000
P28 P 0.25000 0.41734 0.77245 1.00000
P29 P 0.75000 0.47366 0.53946 1.00000
P30 P 0.25000 0.52634 0.46054 1.00000
P31 P 0.75000 0.97366 0.96054 1.00000
P32 P 0.25000 0.02634 0.03946 1.00000
S1 S 0.90426 0.64906 0.03652 1.00000
S2 S 0.40426 0.35094 0.96348 1.00000
S3 S 0.59574 0.14906 0.46348 1.00000
S4 S 0.09574 0.85094 0.53652 1.00000
S5 S 0.09574 0.35094 0.96348 1.00000
S6 S 0.59574 0.64906 0.03652 1.00000
S7 S 0.40426 0.85094 0.53652 1.00000
S8 S 0.90426 0.14906 0.46348 1.00000
S9 S 0.90441 0.94440 0.87302 1.00000
S10 S 0.40441 0.05560 0.12698 1.00000
S11 S 0.59559 0.44440 0.62698 1.00000
S12 S 0.09559 0.55560 0.37302 1.00000
S13 S 0.09559 0.05560 0.12698 1.00000
S14 S 0.59559 0.94440 0.87302 1.00000
S15 S 0.40441 0.55560 0.37302 1.00000
S16 S 0.90441 0.44440 0.62698 1.00000
S17 S 0.25000 0.84045 0.03918 1.00000
S18 S 0.75000 0.15955 0.96082 1.00000
S19 S 0.25000 0.34045 0.46082 1.00000
S20 S 0.75000 0.65955 0.53918 1.00000
S21 S 0.25000 0.55607 0.86290 1.00000
S22 S 0.75000 0.44393 0.13710 1.00000
S23 S 0.25000 0.05607 0.63710 1.00000
S24 S 0.75000 0.94393 0.36290 1.00000
