Sc44Ir7
传统材料 TRAMP-ID: mp-1200708 · 空间群: F-43m (#216)
基础信息
化学式
Sc44Ir7
MP-ID
mp-1200708
元素数
2
位点数
102
密度
4.9473
g/cm³
体积
2,231.10
ų
晶胞参数 a
14.6671
Å
晶胞参数 b
14.6671
Å
晶胞参数 c
14.6671
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°
空间群
F-43m
点群
-43m
晶体系统
Cubic
Bravais 格子
cF
稳定性
Yes
堆积分数
0.7405
能量属性
形成能/原子
-0.37240
eV/atom
能量/原子
-7.04882
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-7.0488
eV/atom
体积/原子
21.87
ų
c/a 比
1.0000
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
1.5347
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000690
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
Sc · 0.863
元素家族
N/A
溶质分数
0.137
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.702
家族
Binary Alloy
基质元素
Sc · 0.863
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-1200708
参考引用
The crystal structure and related material properties of Sc44Ir7 were obtained from the Materials Project database (MP-ID: mp-1200708, 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_Sc44Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.66711291
_cell_length_b 14.66711291
_cell_length_c 14.66711291
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc44Ir7
_chemical_formula_sum 'Sc88 Ir14'
_cell_volume 2231.09934186
_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 0.05641200 0.05641200 0.83076500 1.0
Sc Sc1 1 0.05641200 0.83076500 0.05641200 1.0
Sc Sc2 1 0.83076500 0.05641200 0.05641200 1.0
Sc Sc3 1 0.05641200 0.05641200 0.05641200 1.0
Sc Sc4 1 0.30808600 0.30808600 0.07574200 1.0
Sc Sc5 1 0.30808600 0.07574200 0.30808600 1.0
Sc Sc6 1 0.07574200 0.30808600 0.30808600 1.0
Sc Sc7 1 0.30808600 0.30808600 0.30808600 1.0
Sc Sc8 1 0.16212200 0.16212200 0.51363500 1.0
Sc Sc9 1 0.16212200 0.51363500 0.16212200 1.0
Sc Sc10 1 0.51363500 0.16212200 0.16212200 1.0
Sc Sc11 1 0.16212200 0.16212200 0.16212200 1.0
Sc Sc12 1 0.44014100 0.44014100 0.67957600 1.0
Sc Sc13 1 0.44014100 0.67957600 0.44014100 1.0
Sc Sc14 1 0.67957600 0.44014100 0.44014100 1.0
Sc Sc15 1 0.44014100 0.44014100 0.44014100 1.0
Sc Sc16 1 0.19051500 0.19051500 0.80948500 1.0
Sc Sc17 1 0.80948500 0.19051500 0.80948500 1.0
Sc Sc18 1 0.19051500 0.80948500 0.80948500 1.0
Sc Sc19 1 0.80948500 0.80948500 0.19051500 1.0
Sc Sc20 1 0.19051500 0.80948500 0.19051500 1.0
Sc Sc21 1 0.80948500 0.19051500 0.19051500 1.0
Sc Sc22 1 0.85618400 0.85618400 0.64381600 1.0
Sc Sc23 1 0.64381600 0.85618400 0.64381600 1.0
Sc Sc24 1 0.85618400 0.64381600 0.64381600 1.0
Sc Sc25 1 0.64381600 0.64381600 0.85618400 1.0
Sc Sc26 1 0.85618400 0.64381600 0.85618400 1.0
Sc Sc27 1 0.64381600 0.85618400 0.85618400 1.0
Sc Sc28 1 0.02104400 0.29912500 0.65878700 1.0
Sc Sc29 1 0.02104400 0.02104400 0.65878700 1.0
Sc Sc30 1 0.29912500 0.02104400 0.65878700 1.0
Sc Sc31 1 0.02104400 0.65878700 0.29912500 1.0
Sc Sc32 1 0.29912500 0.65878700 0.02104400 1.0
Sc Sc33 1 0.02104400 0.65878700 0.02104400 1.0
Sc Sc34 1 0.65878700 0.02104400 0.02104400 1.0
Sc Sc35 1 0.65878700 0.29912500 0.02104400 1.0
Sc Sc36 1 0.65878700 0.02104400 0.29912500 1.0
Sc Sc37 1 0.29912500 0.02104400 0.02104400 1.0
Sc Sc38 1 0.02104400 0.02104400 0.29912500 1.0
Sc Sc39 1 0.02104400 0.29912500 0.02104400 1.0
Sc Sc40 1 0.28604900 0.53591200 0.89199000 1.0
Sc Sc41 1 0.28604900 0.28604900 0.89199000 1.0
Sc Sc42 1 0.53591200 0.28604900 0.89199000 1.0
Sc Sc43 1 0.28604900 0.89199000 0.53591200 1.0
Sc Sc44 1 0.53591200 0.89199000 0.28604900 1.0
Sc Sc45 1 0.28604900 0.89199000 0.28604900 1.0
Sc Sc46 1 0.89199000 0.28604900 0.28604900 1.0
Sc Sc47 1 0.89199000 0.53591200 0.28604900 1.0
Sc Sc48 1 0.89199000 0.28604900 0.53591200 1.0
Sc Sc49 1 0.53591200 0.28604900 0.28604900 1.0
Sc Sc50 1 0.28604900 0.28604900 0.53591200 1.0
Sc Sc51 1 0.28604900 0.53591200 0.28604900 1.0
Sc Sc52 1 0.66315200 0.44837900 0.22531800 1.0
Sc Sc53 1 0.66315200 0.66315200 0.22531800 1.0
Sc Sc54 1 0.44837900 0.66315200 0.22531800 1.0
Sc Sc55 1 0.66315200 0.22531800 0.44837900 1.0
Sc Sc56 1 0.44837900 0.22531800 0.66315200 1.0
Sc Sc57 1 0.66315200 0.22531800 0.66315200 1.0
Sc Sc58 1 0.22531800 0.66315200 0.66315200 1.0
Sc Sc59 1 0.22531800 0.44837900 0.66315200 1.0
Sc Sc60 1 0.22531800 0.66315200 0.44837900 1.0
Sc Sc61 1 0.44837900 0.66315200 0.66315200 1.0
Sc Sc62 1 0.66315200 0.66315200 0.44837900 1.0
Sc Sc63 1 0.66315200 0.44837900 0.66315200 1.0
Sc Sc64 1 0.51497200 0.87897300 0.09108400 1.0
Sc Sc65 1 0.51497200 0.51497200 0.09108400 1.0
Sc Sc66 1 0.87897300 0.51497200 0.09108400 1.0
Sc Sc67 1 0.51497200 0.09108400 0.87897300 1.0
Sc Sc68 1 0.87897300 0.09108400 0.51497200 1.0
Sc Sc69 1 0.51497200 0.09108400 0.51497200 1.0
Sc Sc70 1 0.09108400 0.51497200 0.51497200 1.0
Sc Sc71 1 0.09108400 0.87897300 0.51497200 1.0
Sc Sc72 1 0.09108400 0.51497200 0.87897300 1.0
Sc Sc73 1 0.87897300 0.51497200 0.51497200 1.0
Sc Sc74 1 0.51497200 0.51497200 0.87897300 1.0
Sc Sc75 1 0.51497200 0.87897300 0.51497200 1.0
Sc Sc76 1 0.78796500 0.99755500 0.42651500 1.0
Sc Sc77 1 0.78796500 0.78796500 0.42651500 1.0
Sc Sc78 1 0.99755500 0.78796500 0.42651500 1.0
Sc Sc79 1 0.78796500 0.42651500 0.99755500 1.0
Sc Sc80 1 0.99755500 0.42651500 0.78796500 1.0
Sc Sc81 1 0.78796500 0.42651500 0.78796500 1.0
Sc Sc82 1 0.42651500 0.78796500 0.78796500 1.0
Sc Sc83 1 0.42651500 0.99755500 0.78796500 1.0
Sc Sc84 1 0.42651500 0.78796500 0.99755500 1.0
Sc Sc85 1 0.99755500 0.78796500 0.78796500 1.0
Sc Sc86 1 0.78796500 0.78796500 0.99755500 1.0
Sc Sc87 1 0.78796500 0.99755500 0.78796500 1.0
Ir Ir88 1 0.91866100 0.91866100 0.24401700 1.0
Ir Ir89 1 0.91866100 0.24401700 0.91866100 1.0
Ir Ir90 1 0.24401700 0.91866100 0.91866100 1.0
Ir Ir91 1 0.91866100 0.91866100 0.91866100 1.0
Ir Ir92 1 0.65098800 0.65098800 0.04703600 1.0
Ir Ir93 1 0.65098800 0.04703600 0.65098800 1.0
Ir Ir94 1 0.04703600 0.65098800 0.65098800 1.0
Ir Ir95 1 0.65098800 0.65098800 0.65098800 1.0
Ir Ir96 1 0.40940700 0.40940700 0.09059300 1.0
Ir Ir97 1 0.09059300 0.40940700 0.09059300 1.0
Ir Ir98 1 0.40940700 0.09059300 0.09059300 1.0
Ir Ir99 1 0.09059300 0.09059300 0.40940700 1.0
Ir Ir100 1 0.40940700 0.09059300 0.40940700 1.0
Ir Ir101 1 0.09059300 0.40940700 0.40940700 1.0