As(S2F3)2
传统材料 TRAMP-ID: mp-27578 · 空间群: P2_1/c (#14)
基础信息
化学式
As(S2F3)2
MP-ID
mp-27578
元素数
3
位点数
176
密度
2.5105
g/cm³
体积
3,356.65
ų
晶胞参数 a
13.6946
Å
晶胞参数 b
15.4669
Å
晶胞参数 c
16.6553
Å
α 角
72.08
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-1.75431
eV/atom
能量/原子
-4.72769
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-4.2928
eV/atom
体积/原子
19.07
ų
c/a 比
1.2162
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
0.0081
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
F · 0.545
元素家族
N/A
溶质分数
0.455
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.486
家族
F-rich Multi-Component
基质元素
F · 0.545
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-27578
参考引用
The crystal structure and related material properties of As(S2F3)2 were obtained from the Materials Project database (MP-ID: mp-27578, 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
加载 3D 结构...
样式: Ball & Stick
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拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_As(S2F3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.69459400
_cell_length_b 15.46688000
_cell_length_c 16.65527727
_cell_angle_alpha 72.07952183
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural As(S2F3)2
_chemical_formula_sum 'As16 S64 F96'
_cell_volume 3356.64534992
_cell_formula_units_Z 16
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 0.03397900 0.31133700 0.41312700 1.0
As As1 1 0.53397900 0.68866300 0.08687300 1.0
As As2 1 0.96602100 0.68866300 0.58687300 1.0
As As3 1 0.46602100 0.31133700 0.91312700 1.0
As As4 1 0.03735400 0.99560900 0.74686700 1.0
As As5 1 0.53735400 0.00439100 0.75313300 1.0
As As6 1 0.96264600 0.00439100 0.25313300 1.0
As As7 1 0.46264600 0.99560900 0.24686700 1.0
As As8 1 0.05545700 0.26405100 0.93263000 1.0
As As9 1 0.55545700 0.73594900 0.56737000 1.0
As As10 1 0.94454300 0.73594900 0.06737000 1.0
As As11 1 0.44454300 0.26405100 0.43263000 1.0
As As12 1 0.22862000 0.62722700 0.36470900 1.0
As As13 1 0.72862000 0.37277300 0.13529100 1.0
As As14 1 0.77138000 0.37277300 0.63529100 1.0
As As15 1 0.27138000 0.62722700 0.86470900 1.0
S S16 1 0.17744900 0.83198600 0.63694800 1.0
S S17 1 0.67744900 0.16801400 0.86305200 1.0
S S18 1 0.82255100 0.16801400 0.36305200 1.0
S S19 1 0.32255100 0.83198600 0.13694800 1.0
S S20 1 0.30235400 0.88335300 0.67393200 1.0
S S21 1 0.80235400 0.11664700 0.82606800 1.0
S S22 1 0.69764600 0.11664700 0.32606800 1.0
S S23 1 0.19764600 0.88335300 0.17393200 1.0
S S24 1 0.34416200 0.98320400 0.56714900 1.0
S S25 1 0.84416200 0.01679600 0.93285100 1.0
S S26 1 0.65583800 0.01679600 0.43285100 1.0
S S27 1 0.15583800 0.98320400 0.06714900 1.0
S S28 1 0.21888300 0.05496800 0.52328500 1.0
S S29 1 0.71888300 0.94503200 0.97671500 1.0
S S30 1 0.78111700 0.94503200 0.47671500 1.0
S S31 1 0.28111700 0.05496800 0.02328500 1.0
S S32 1 0.22658100 0.05623900 0.40008900 1.0
S S33 1 0.72658100 0.94376100 0.09991100 1.0
S S34 1 0.77341900 0.94376100 0.59991100 1.0
S S35 1 0.27341900 0.05623900 0.90008900 1.0
S S36 1 0.17491400 0.92591500 0.42138800 1.0
S S37 1 0.67491400 0.07408500 0.07861200 1.0
S S38 1 0.82508600 0.07408500 0.57861200 1.0
S S39 1 0.32508600 0.92591500 0.92138800 1.0
S S40 1 0.30103600 0.85570500 0.46625800 1.0
S S41 1 0.80103600 0.14429500 0.03374200 1.0
S S42 1 0.69896400 0.14429500 0.53374200 1.0
S S43 1 0.19896400 0.85570500 0.96625800 1.0
S S44 1 0.26019800 0.76093800 0.57636400 1.0
S S45 1 0.76019800 0.23906200 0.92363600 1.0
S S46 1 0.73980200 0.23906200 0.42363600 1.0
S S47 1 0.23980200 0.76093800 0.07636400 1.0
S S48 1 0.13610700 0.45654700 0.06787100 1.0
S S49 1 0.63610700 0.54345300 0.43212900 1.0
S S50 1 0.86389300 0.54345300 0.93212900 1.0
S S51 1 0.36389300 0.45654700 0.56787100 1.0
S S52 1 0.06794500 0.34674700 0.15273400 1.0
S S53 1 0.56794500 0.65325300 0.34726600 1.0
S S54 1 0.93205500 0.65325300 0.84726600 1.0
S S55 1 0.43205500 0.34674700 0.65273400 1.0
S S56 1 0.18491200 0.27334200 0.21358500 1.0
S S57 1 0.68491200 0.72665800 0.28641500 1.0
S S58 1 0.81508800 0.72665800 0.78641500 1.0
S S59 1 0.31508800 0.27334200 0.71358500 1.0
S S60 1 0.27675500 0.26693700 0.11795000 1.0
S S61 1 0.77675500 0.73306300 0.38205000 1.0
S S62 1 0.72324500 0.73306300 0.88205000 1.0
S S63 1 0.22324500 0.26693700 0.61795000 1.0
S S64 1 0.40543000 0.29506800 0.16792500 1.0
S S65 1 0.90543000 0.70493200 0.33207500 1.0
S S66 1 0.59457000 0.70493200 0.83207500 1.0
S S67 1 0.09457000 0.29506800 0.66792500 1.0
S S68 1 0.37967600 0.43352100 0.12762900 1.0
S S69 1 0.87967600 0.56647900 0.37237100 1.0
S S70 1 0.62032400 0.56647900 0.87237100 1.0
S S71 1 0.12032400 0.43352100 0.62762900 1.0
S S72 1 0.28549600 0.44013600 0.22080600 1.0
S S73 1 0.78549600 0.55986400 0.27919400 1.0
S S74 1 0.71450400 0.55986400 0.77919400 1.0
S S75 1 0.21450400 0.44013600 0.72080600 1.0
S S76 1 0.16978000 0.51690600 0.15835700 1.0
S S77 1 0.66978000 0.48309400 0.34164300 1.0
S S78 1 0.83022000 0.48309400 0.84164300 1.0
S S79 1 0.33022000 0.51690600 0.65835700 1.0
F F80 1 0.03766500 0.39041900 0.46992500 1.0
F F81 1 0.53766500 0.60958100 0.03007500 1.0
F F82 1 0.96233500 0.60958100 0.53007500 1.0
F F83 1 0.46233500 0.39041900 0.96992500 1.0
F F84 1 0.13422400 0.25040500 0.47295000 1.0
F F85 1 0.63422400 0.74959500 0.02705000 1.0
F F86 1 0.86577600 0.74959500 0.52705000 1.0
F F87 1 0.36577600 0.25040500 0.97295000 1.0
F F88 1 0.11588600 0.37885300 0.33697700 1.0
F F89 1 0.61588600 0.62114700 0.16302300 1.0
F F90 1 0.88411400 0.62114700 0.66302300 1.0
F F91 1 0.38411400 0.37885300 0.83697700 1.0
F F92 1 0.95274000 0.24010400 0.48789700 1.0
F F93 1 0.45274000 0.75989600 0.01210300 1.0
F F94 1 0.04726000 0.75989600 0.51210300 1.0
F F95 1 0.54726000 0.24010400 0.98789700 1.0
F F96 1 0.93266700 0.36904600 0.35372100 1.0
F F97 1 0.43266700 0.63095400 0.14627900 1.0
F F98 1 0.06733300 0.63095400 0.64627900 1.0
F F99 1 0.56733300 0.36904600 0.85372100 1.0
F F100 1 0.03158500 0.23174500 0.35462500 1.0
F F101 1 0.53158500 0.76825500 0.14537500 1.0
F F102 1 0.96841500 0.76825500 0.64537500 1.0
F F103 1 0.46841500 0.23174500 0.85462500 1.0
F F104 1 0.05252200 0.99014900 0.85421900 1.0
F F105 1 0.55252200 0.00985100 0.64578100 1.0
F F106 1 0.94747800 0.00985100 0.14578100 1.0
F F107 1 0.44747800 0.99014900 0.35421900 1.0
F F108 1 0.15780700 0.04044300 0.72381600 1.0
F F109 1 0.65780700 0.95955700 0.77618400 1.0
F F110 1 0.84219300 0.95955700 0.27618400 1.0
F F111 1 0.34219300 0.04044300 0.22381600 1.0
F F112 1 0.91693700 0.95162700 0.76887100 1.0
F F113 1 0.41693700 0.04837300 0.73112900 1.0
F F114 1 0.08306300 0.04837300 0.23112900 1.0
F F115 1 0.58306300 0.95162700 0.26887100 1.0
F F116 1 0.08511500 0.88393300 0.76993500 1.0
F F117 1 0.58511500 0.11606700 0.73006500 1.0
F F118 1 0.91488500 0.11606700 0.23006500 1.0
F F119 1 0.41488500 0.88393300 0.26993500 1.0
F F120 1 0.99066700 0.10777800 0.72387500 1.0
F F121 1 0.49066700 0.89222200 0.77612500 1.0
F F122 1 0.00933300 0.89222200 0.27612500 1.0
F F123 1 0.50933300 0.10777800 0.22387500 1.0
F F124 1 0.02213700 0.00088900 0.63938800 1.0
F F125 1 0.52213700 0.99911100 0.86061200 1.0
F F126 1 0.97786300 0.99911100 0.36061200 1.0
F F127 1 0.47786300 0.00088900 0.13938800 1.0
F F128 1 0.00175600 0.15934600 0.93224100 1.0
F F129 1 0.50175600 0.84065400 0.56775900 1.0
F F130 1 0.99824400 0.84065400 0.06775900 1.0
F F131 1 0.49824400 0.15934600 0.43224100 1.0
F F132 1 0.15993700 0.23954200 0.88018700 1.0
F F133 1 0.65993700 0.76045800 0.61981300 1.0
F F134 1 0.84006300 0.76045800 0.11981300 1.0
F F135 1 0.34006300 0.23954200 0.38018700 1.0
F F136 1 0.10946200 0.20737600 0.03222000 1.0
F F137 1 0.60946200 0.79262400 0.46778000 1.0
F F138 1 0.89053800 0.79262400 0.96778000 1.0
F F139 1 0.39053800 0.20737600 0.53222000 1.0
F F140 1 0.00072500 0.32065900 0.83398800 1.0
F F141 1 0.50072500 0.67934100 0.66601200 1.0
F F142 1 0.99927500 0.67934100 0.16601200 1.0
F F143 1 0.49927500 0.32065900 0.33398800 1.0
F F144 1 0.94955100 0.28767400 0.98514400 1.0
F F145 1 0.44955100 0.71232600 0.51485600 1.0
F F146 1 0.05044900 0.71232600 0.01485600 1.0
F F147 1 0.55044900 0.28767400 0.48514400 1.0
F F148 1 0.10767600 0.36768200 0.93554900 1.0
F F149 1 0.60767600 0.63231800 0.56445100 1.0
F F150 1 0.89232400 0.63231800 0.06445100 1.0
F F151 1 0.39232400 0.36768200 0.43554900 1.0
F F152 1 0.21134800 0.74707000 0.33903900 1.0
F F153 1 0.71134800 0.25293000 0.16096100 1.0
F F154 1 0.78865200 0.25293000 0.66096100 1.0
F F155 1 0.28865200 0.74707000 0.83903900 1.0
F F156 1 0.10055500 0.61195700 0.36935900 1.0
F F157 1 0.60055500 0.38804300 0.13064100 1.0
F F158 1 0.89944500 0.38804300 0.63064100 1.0
F F159 1 0.39944500 0.61195700 0.86935900 1.0
F F160 1 0.22629000 0.63719600 0.25465500 1.0
F F161 1 0.72629000 0.36280400 0.24534500 1.0
F F162 1 0.77371000 0.36280400 0.74534500 1.0
F F163 1 0.27371000 0.63719600 0.75465500 1.0
F F164 1 0.23193600 0.61755500 0.47428300 1.0
F F165 1 0.73193600 0.38244500 0.02571700 1.0
F F166 1 0.76806400 0.38244500 0.52571700 1.0
F F167 1 0.26806400 0.61755500 0.97428300 1.0
F F168 1 0.35678300 0.64485300 0.35881700 1.0
F F169 1 0.85678300 0.35514700 0.14118300 1.0
F F170 1 0.64321700 0.35514700 0.64118300 1.0
F F171 1 0.14321700 0.64485300 0.85881700 1.0
F F172 1 0.24681100 0.50914400 0.38928000 1.0
F F173 1 0.74681100 0.49085600 0.11072000 1.0
F F174 1 0.75318900 0.49085600 0.61072000 1.0
F F175 1 0.25318900 0.50914400 0.88928000 1.0