Sc12I25
传统材料 TRAMP-ID: mp-685088 · 空间群: P-1 (#2)
基础信息
化学式
Sc12I25
MP-ID
mp-685088
元素数
2
位点数
74
密度
4.6623
g/cm³
体积
2,644.22
ų
晶胞参数 a
13.0459
Å
晶胞参数 b
13.0548
Å
晶胞参数 c
15.9097
Å
α 角
77.54
°
β 角
88.35
°
γ 角
88.62
°
空间群
P-1
点群
-1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-1.39616
eV/atom
能量/原子
-4.47968
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-4.2236
eV/atom
体积/原子
35.73
ų
c/a 比
1.2195
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
0.2796
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000110
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
I · 0.676
元素家族
N/A
溶质分数
0.324
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.708
家族
Binary Alloy
基质元素
I · 0.676
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-685088
参考引用
The crystal structure and related material properties of Sc12I25 were obtained from the Materials Project database (MP-ID: mp-685088, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Sc12I25
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.04593500
_cell_length_b 13.05481550
_cell_length_c 15.90967146
_cell_angle_alpha 77.53626027
_cell_angle_beta 88.35476047
_cell_angle_gamma 88.61544272
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc12I25
_chemical_formula_sum 'Sc24 I50'
_cell_volume 2644.21553827
_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
Sc Sc0 1 0.23749800 0.19824300 0.96083200 1.0
Sc Sc1 1 0.48567700 0.40616200 0.92082600 1.0
Sc Sc2 1 0.19866900 0.00042600 0.80178000 1.0
Sc Sc3 1 0.71743900 0.59564800 0.88073000 1.0
Sc Sc4 1 0.44300000 0.19993600 0.75848700 1.0
Sc Sc5 1 0.95994000 0.80179800 0.84251500 1.0
Sc Sc6 1 0.68091400 0.40099500 0.72049700 1.0
Sc Sc7 1 0.40730900 0.00036900 0.59291100 1.0
Sc Sc8 1 0.63823500 0.19772100 0.55941900 1.0
Sc Sc9 1 0.91857200 0.59381200 0.67576800 1.0
Sc Sc10 1 0.59269100 0.99963100 0.40708900 1.0
Sc Sc11 1 0.88158900 0.40173200 0.52034100 1.0
Sc Sc12 1 0.16104700 0.79956900 0.63702700 1.0
Sc Sc13 1 0.83895300 0.20043100 0.36297300 1.0
Sc Sc14 1 0.11841100 0.59826800 0.47965900 1.0
Sc Sc15 1 0.36176500 0.80227900 0.44058100 1.0
Sc Sc16 1 0.80133100 0.99957400 0.19822000 1.0
Sc Sc17 1 0.08142800 0.40618800 0.32423200 1.0
Sc Sc18 1 0.31908600 0.59900500 0.27950300 1.0
Sc Sc19 1 0.04006000 0.19820200 0.15748500 1.0
Sc Sc20 1 0.55700000 0.80006400 0.24151300 1.0
Sc Sc21 1 0.28256100 0.40435200 0.11927000 1.0
Sc Sc22 1 0.51432300 0.59383800 0.07917400 1.0
Sc Sc23 1 0.76250200 0.80175700 0.03916800 1.0
I I24 1 0.37187700 0.03711200 0.90744600 1.0
I I25 1 0.89005000 0.63541400 0.98775300 1.0
I I26 1 0.61174500 0.23712800 0.86816200 1.0
I I27 1 0.13051300 0.83691600 0.94393900 1.0
I I28 1 0.85183400 0.43511200 0.82799500 1.0
I I29 1 0.57195800 0.03511300 0.70809700 1.0
I I30 1 0.81016200 0.23696400 0.66729700 1.0
I I31 1 0.08812800 0.63751600 0.78496000 1.0
I I32 1 0.34673800 0.56545800 0.96901700 1.0
I I33 1 0.07383200 0.16302500 0.85203500 1.0
I I34 1 0.05321200 0.43395800 0.62816000 1.0
I I35 1 0.58907000 0.76031000 0.93391000 1.0
I I36 1 0.31294000 0.36227000 0.81380800 1.0
I I37 1 0.33073300 0.83936300 0.74452000 1.0
I I38 1 0.77073300 0.03513300 0.50908600 1.0
I I39 1 0.82864400 0.95915300 0.89253000 1.0
I I40 1 0.01159100 0.23703300 0.46864100 1.0
I I41 1 0.27233200 0.16108900 0.65184800 1.0
I I42 1 0.29073700 0.63594700 0.58708800 1.0
I I43 1 0.54842800 0.56531000 0.76989700 1.0
I I44 1 0.79105000 0.75904500 0.73298400 1.0
I I45 1 0.25341800 0.43631100 0.42950100 1.0
I I46 1 0.50985900 0.36401700 0.61170300 1.0
I I47 1 0.53268900 0.83093600 0.55041700 1.0
I I48 1 0.97043400 0.03742300 0.30820900 1.0
I I49 1 0.49014100 0.63598300 0.38829700 1.0
I I50 1 0.74658200 0.56368900 0.57049900 1.0
I I51 1 0.02956600 0.96257700 0.69179100 1.0
I I52 1 0.20895000 0.24095500 0.26701600 1.0
I I53 1 0.46731100 0.16906400 0.44958300 1.0
I I54 1 0.70926300 0.36405300 0.41291200 1.0
I I55 1 0.17135600 0.04084700 0.10747000 1.0
I I56 1 0.45157200 0.43469000 0.23010300 1.0
I I57 1 0.72766800 0.83891100 0.34815200 1.0
I I58 1 0.98840900 0.76296700 0.53135900 1.0
I I59 1 0.66926700 0.16063700 0.25548000 1.0
I I60 1 0.22926700 0.96486700 0.49091400 1.0
I I61 1 0.41093000 0.23969000 0.06609000 1.0
I I62 1 0.68706000 0.63773000 0.18619200 1.0
I I63 1 0.94678800 0.56604200 0.37184000 1.0
I I64 1 0.65326200 0.43454200 0.03098300 1.0
I I65 1 0.92616800 0.83697500 0.14796500 1.0
I I66 1 0.18983800 0.76303600 0.33270300 1.0
I I67 1 0.91187200 0.36248400 0.21504000 1.0
I I68 1 0.42804200 0.96488700 0.29190300 1.0
I I69 1 0.86948700 0.16308400 0.05606100 1.0
I I70 1 0.14816600 0.56488800 0.17200500 1.0
I I71 1 0.38825500 0.76287200 0.13183800 1.0
I I72 1 0.10995000 0.36458600 0.01224700 1.0
I I73 1 0.62812300 0.96288800 0.09255400 1.0