Pd17S15
Alexandria ALEXAlex-ID: agm007754732 · 空间群: Pm-3m (#221)
基础信息
化学式
Pd17S15
Alex-ID
agm007754732
元素数
2
位点数
64
空间群
Pm-3m (#221)
晶系
cubic
体积
1,093.15
ų
晶胞参数 a
10.3013
Å
晶胞参数 b
10.3013
Å
晶胞参数 c
10.3013
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
Pd17S15
Pd
34.00 · 53.1%
S
30.00 · 46.9%
能量与稳定性
凸包上方能量
0.0185
eV/atom
形成能
-0.6228
eV/atom
校正后总能量
-340.2396
eV
原始总能量
-320.3358
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
43.1100
总磁矩
0.0001
μB
其他信息
原型 ID
A15B17_0_spg221
分解产物
Pd16S7 PdS
计算时间
2025-01-29 12:38:42
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: agm007754732).
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 agm007754732
data_agm007754732
_cell_length_a 10.30133
_cell_length_b 10.30133
_cell_length_c 10.30133
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1093.15078
_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
Pd1 Pd 0.64705 0.85141 0.14859 1.00000
Pd2 Pd 0.85141 0.85141 0.35295 1.00000
Pd3 Pd 0.85141 0.64705 0.14859 1.00000
Pd4 Pd 0.64705 0.14859 0.85141 1.00000
Pd5 Pd 0.85141 0.14859 0.64705 1.00000
Pd6 Pd 0.85141 0.35295 0.85141 1.00000
Pd7 Pd 0.35295 0.85141 0.85141 1.00000
Pd8 Pd 0.14859 0.85141 0.64705 1.00000
Pd9 Pd 0.14859 0.64705 0.85141 1.00000
Pd10 Pd 0.35295 0.14859 0.14859 1.00000
Pd11 Pd 0.14859 0.14859 0.35295 1.00000
Pd12 Pd 0.14859 0.35295 0.14859 1.00000
Pd13 Pd 0.35295 0.14859 0.85141 1.00000
Pd14 Pd 0.14859 0.14859 0.64705 1.00000
Pd15 Pd 0.14859 0.35295 0.85141 1.00000
Pd16 Pd 0.35295 0.85141 0.14859 1.00000
Pd17 Pd 0.14859 0.85141 0.35295 1.00000
Pd18 Pd 0.14859 0.64705 0.14859 1.00000
Pd19 Pd 0.64705 0.14859 0.14859 1.00000
Pd20 Pd 0.85141 0.14859 0.35295 1.00000
Pd21 Pd 0.85141 0.35295 0.14859 1.00000
Pd22 Pd 0.64705 0.85141 0.85141 1.00000
Pd23 Pd 0.85141 0.85141 0.64705 1.00000
Pd24 Pd 0.85141 0.64705 0.85141 1.00000
Pd25 Pd 0.73347 0.50000 0.50000 1.00000
Pd26 Pd 0.50000 0.50000 0.26653 1.00000
Pd27 Pd 0.50000 0.73347 0.50000 1.00000
Pd28 Pd 0.50000 0.50000 0.73347 1.00000
Pd29 Pd 0.50000 0.26653 0.50000 1.00000
Pd30 Pd 0.26653 0.50000 0.50000 1.00000
Pd31 Pd 0.00000 0.50000 0.50000 1.00000
Pd32 Pd 0.50000 0.50000 0.00000 1.00000
Pd33 Pd 0.50000 0.00000 0.50000 1.00000
Pd34 Pd 0.00000 0.00000 0.00000 1.00000
S1 S 0.00000 0.66929 0.33071 1.00000
S2 S 0.66929 0.66929 0.00000 1.00000
S3 S 0.66929 0.00000 0.33071 1.00000
S4 S 0.00000 0.33071 0.66929 1.00000
S5 S 0.66929 0.33071 0.00000 1.00000
S6 S 0.66929 0.00000 0.66929 1.00000
S7 S 0.00000 0.66929 0.66929 1.00000
S8 S 0.33071 0.66929 0.00000 1.00000
S9 S 0.33071 0.00000 0.66929 1.00000
S10 S 0.00000 0.33071 0.33071 1.00000
S11 S 0.33071 0.33071 0.00000 1.00000
S12 S 0.33071 0.00000 0.33071 1.00000
S13 S 0.50000 0.72854 0.27146 1.00000
S14 S 0.72854 0.72854 0.50000 1.00000
S15 S 0.72854 0.50000 0.27146 1.00000
S16 S 0.50000 0.27146 0.72854 1.00000
S17 S 0.72854 0.27146 0.50000 1.00000
S18 S 0.72854 0.50000 0.72854 1.00000
S19 S 0.50000 0.72854 0.72854 1.00000
S20 S 0.27146 0.72854 0.50000 1.00000
S21 S 0.27146 0.50000 0.72854 1.00000
S22 S 0.50000 0.27146 0.27146 1.00000
S23 S 0.27146 0.27146 0.50000 1.00000
S24 S 0.27146 0.50000 0.27146 1.00000
S25 S 0.75616 0.00000 0.00000 1.00000
S26 S 0.00000 0.00000 0.24384 1.00000
S27 S 0.00000 0.75616 0.00000 1.00000
S28 S 0.00000 0.00000 0.75616 1.00000
S29 S 0.00000 0.24384 0.00000 1.00000
S30 S 0.24384 0.00000 0.00000 1.00000
