As9Pb5S18
传统材料 TRAMP-ID: mp-1204830 · 空间群: P-1 (#2)
基础信息
化学式
As9Pb5S18
MP-ID
mp-1204830
元素数
3
位点数
64
密度
4.8892
g/cm³
体积
1,553.80
ų
晶胞参数 a
7.9152
Å
晶胞参数 b
8.5222
Å
晶胞参数 c
23.2128
Å
α 角
97.08
°
β 角
90.12
°
γ 角
90.49
°
空间群
P-1
点群
-1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.48561
eV/atom
能量/原子
-4.70647
eV/atom
凸包距离
0.0484
eV/atom
未修正能量
-4.4235
eV/atom
体积/原子
24.28
ų
c/a 比
2.9327
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
0.0064
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
S · 0.563
元素家族
N/A
溶质分数
0.438
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.470
家族
S-rich Multi-Component
基质元素
S · 0.563
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1204830
参考引用
The crystal structure and related material properties of As9Pb5S18 were obtained from the Materials Project database (MP-ID: mp-1204830, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_As9Pb5S18
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91519600
_cell_length_b 8.52217869
_cell_length_c 23.21283692
_cell_angle_alpha 97.08347761
_cell_angle_beta 90.12414224
_cell_angle_gamma 90.48688203
_symmetry_Int_Tables_number 1
_chemical_formula_structural As9Pb5S18
_chemical_formula_sum 'As18 Pb10 S36'
_cell_volume 1553.80001406
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.62675200 0.06787400 0.61261700 1.0
As As1 1 0.37324800 0.93212600 0.38738300 1.0
As As2 1 0.12785400 0.06416700 0.61412800 1.0
As As3 1 0.87214600 0.93583300 0.38587200 1.0
As As4 1 0.63160100 0.62471600 0.82014400 1.0
As As5 1 0.36839900 0.37528400 0.17985600 1.0
As As6 1 0.16448700 0.61501200 0.82648000 1.0
As As7 1 0.83551300 0.38498800 0.17352000 1.0
As As8 1 0.65920400 0.32393400 0.93265200 1.0
As As9 1 0.34079600 0.67606600 0.06734800 1.0
As As10 1 0.12791000 0.34239600 0.93247500 1.0
As As11 1 0.87209000 0.65760400 0.06752500 1.0
As As12 1 0.36503900 0.95342800 0.94243400 1.0
As As13 1 0.63496100 0.04657200 0.05756600 1.0
As As14 1 0.12684300 0.69429900 0.50786800 1.0
As As15 1 0.87315700 0.30570100 0.49213200 1.0
As As16 1 0.62863100 0.69389400 0.50805400 1.0
As As17 1 0.37136900 0.30610600 0.49194600 1.0
Pb Pb18 1 0.87503500 0.21255400 0.76619000 1.0
Pb Pb19 1 0.12496500 0.78744600 0.23381000 1.0
Pb Pb20 1 0.37637300 0.20606700 0.76608000 1.0
Pb Pb21 1 0.62362700 0.79393300 0.23392000 1.0
Pb Pb22 1 0.87407600 0.67871500 0.65502700 1.0
Pb Pb23 1 0.12592400 0.32128500 0.34497300 1.0
Pb Pb24 1 0.37560600 0.67472100 0.65251200 1.0
Pb Pb25 1 0.62439400 0.32527900 0.34748800 1.0
Pb Pb26 1 0.87462500 0.91603500 0.91669900 1.0
Pb Pb27 1 0.12537500 0.08396500 0.08330100 1.0
S S28 1 0.62654900 0.93062500 0.68952900 1.0
S S29 1 0.37345100 0.06937500 0.31047100 1.0
S S30 1 0.12721900 0.92626600 0.69173900 1.0
S S31 1 0.87278100 0.07373400 0.30826100 1.0
S S32 1 0.59862000 0.82239100 0.99550500 1.0
S S33 1 0.40138000 0.17760900 0.00449500 1.0
S S34 1 0.15911200 0.81463900 0.99227200 1.0
S S35 1 0.84088800 0.18536100 0.00772800 1.0
S S36 1 0.84077600 0.77396900 0.79206800 1.0
S S37 1 0.15922400 0.22603100 0.20793200 1.0
S S38 1 0.38508300 0.76552600 0.79577300 1.0
S S39 1 0.61491700 0.23447400 0.20422700 1.0
S S40 1 0.87731600 0.22827800 0.64124800 1.0
S S41 1 0.12268400 0.77172200 0.35875200 1.0
S S42 1 0.37388200 0.22782200 0.64147300 1.0
S S43 1 0.62611800 0.77217800 0.35852700 1.0
S S44 1 0.62463700 0.43334400 0.74161700 1.0
S S45 1 0.37536300 0.56665600 0.25838300 1.0
S S46 1 0.13269800 0.43931300 0.74510900 1.0
S S47 1 0.86730200 0.56068700 0.25489100 1.0
S S48 1 0.89255500 0.45459800 0.89231400 1.0
S S49 1 0.10744500 0.54540200 0.10768600 1.0
S S50 1 0.34158400 0.46898600 0.88663600 1.0
S S51 1 0.65841600 0.53101400 0.11336400 1.0
S S52 1 0.63200300 0.11532500 0.86659500 1.0
S S53 1 0.36799700 0.88467500 0.13340500 1.0
S S54 1 0.14185200 0.10536700 0.87626300 1.0
S S55 1 0.85814800 0.89463300 0.12373700 1.0
S S56 1 0.87435800 0.84600800 0.55046300 1.0
S S57 1 0.12564200 0.15399200 0.44953700 1.0
S S58 1 0.37399100 0.84564200 0.55061800 1.0
S S59 1 0.62600900 0.15435800 0.44938200 1.0
S S60 1 0.62668900 0.50824300 0.56769800 1.0
S S61 1 0.37331100 0.49175700 0.43230200 1.0
S S62 1 0.12634700 0.50775400 0.56709100 1.0
S S63 1 0.87365300 0.49224600 0.43290900 1.0