基础信息
化学式
Nb3(CrSi)8
MP-ID
mp-1198196
元素数
3
位点数
76
密度
6.1369
g/cm³
体积
995.06
ų
晶胞参数 a
4.8260
Å
晶胞参数 b
13.1221
Å
晶胞参数 c
15.7128
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pnma
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.32669
eV/atom
能量/原子
-14.27296
eV/atom
凸包距离
0.0299
eV/atom
未修正能量
-8.3673
eV/atom
体积/原子
13.09
ų
c/a 比
3.2559
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
Yes
总磁矩
8.1898
μB
磁有序
FiM
磁性位点数
32
磁化强度/体积
0.008230
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
Cr · 0.421
元素家族
N/A
溶质分数
0.579
间隙分数
0.421
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.632
家族
Cr-rich Multi-Component
基质元素
Cr · 0.421
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-1198196
参考引用
The crystal structure and related material properties of Nb3(CrSi)8 were obtained from the Materials Project database (MP-ID: mp-1198196, 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_Nb3(CrSi)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82603900
_cell_length_b 13.12213100
_cell_length_c 15.71283500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3(CrSi)8
_chemical_formula_sum 'Nb12 Cr32 Si32'
_cell_volume 995.06109452
_cell_formula_units_Z 4
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
Nb Nb0 1 0.25000000 0.56498900 0.30525900 1.0
Nb Nb1 1 0.25000000 0.06498900 0.19474100 1.0
Nb Nb2 1 0.75000000 0.43501100 0.69474100 1.0
Nb Nb3 1 0.75000000 0.93501100 0.80525900 1.0
Nb Nb4 1 0.25000000 0.86550000 0.45716000 1.0
Nb Nb5 1 0.25000000 0.36550000 0.04284000 1.0
Nb Nb6 1 0.75000000 0.13450000 0.54284000 1.0
Nb Nb7 1 0.75000000 0.63450000 0.95716000 1.0
Nb Nb8 1 0.25000000 0.75150300 0.02817900 1.0
Nb Nb9 1 0.25000000 0.25150300 0.47182100 1.0
Nb Nb10 1 0.75000000 0.24849700 0.97182100 1.0
Nb Nb11 1 0.75000000 0.74849700 0.52817900 1.0
Cr Cr12 1 0.99182700 0.86581100 0.17259200 1.0
Cr Cr13 1 0.50817300 0.36581100 0.32740800 1.0
Cr Cr14 1 0.49182700 0.13418900 0.82740800 1.0
Cr Cr15 1 0.00817300 0.63418900 0.67259200 1.0
Cr Cr16 1 0.00817300 0.13418900 0.82740800 1.0
Cr Cr17 1 0.49182700 0.63418900 0.67259200 1.0
Cr Cr18 1 0.50817300 0.86581100 0.17259200 1.0
Cr Cr19 1 0.99182700 0.36581100 0.32740800 1.0
Cr Cr20 1 0.00918300 0.56008800 0.12297300 1.0
Cr Cr21 1 0.49081700 0.06008800 0.37702700 1.0
Cr Cr22 1 0.50918300 0.43991200 0.87702700 1.0
Cr Cr23 1 0.99081700 0.93991200 0.62297300 1.0
Cr Cr24 1 0.99081700 0.43991200 0.87702700 1.0
Cr Cr25 1 0.50918300 0.93991200 0.62297300 1.0
Cr Cr26 1 0.49081700 0.56008800 0.12297300 1.0
Cr Cr27 1 0.00918300 0.06008800 0.37702700 1.0
Cr Cr28 1 0.25000000 0.63661100 0.84383700 1.0
Cr Cr29 1 0.25000000 0.13661100 0.65616300 1.0
Cr Cr30 1 0.75000000 0.36338900 0.15616300 1.0
Cr Cr31 1 0.75000000 0.86338900 0.34383700 1.0
Cr Cr32 1 0.25000000 0.95762800 0.90613900 1.0
Cr Cr33 1 0.25000000 0.45762800 0.59386100 1.0
Cr Cr34 1 0.75000000 0.04237200 0.09386100 1.0
Cr Cr35 1 0.75000000 0.54237200 0.40613900 1.0
Cr Cr36 1 0.25000000 0.62261700 0.50681900 1.0
Cr Cr37 1 0.25000000 0.12261700 0.99318100 1.0
Cr Cr38 1 0.75000000 0.37738300 0.49318100 1.0
Cr Cr39 1 0.75000000 0.87738300 0.00681900 1.0
Cr Cr40 1 0.25000000 0.81150600 0.75028500 1.0
Cr Cr41 1 0.25000000 0.31150600 0.74971500 1.0
Cr Cr42 1 0.75000000 0.18849400 0.24971500 1.0
Cr Cr43 1 0.75000000 0.68849400 0.25028500 1.0
Si Si44 1 0.00035100 0.71136700 0.38191600 1.0
Si Si45 1 0.49964900 0.21136700 0.11808400 1.0
Si Si46 1 0.50035100 0.28863300 0.61808400 1.0
Si Si47 1 0.99964900 0.78863300 0.88191600 1.0
Si Si48 1 0.99964900 0.28863300 0.61808400 1.0
Si Si49 1 0.50035100 0.78863300 0.88191600 1.0
Si Si50 1 0.49964900 0.71136700 0.38191600 1.0
Si Si51 1 0.00035100 0.21136700 0.11808400 1.0
Si Si52 1 0.25000000 0.70937300 0.19475400 1.0
Si Si53 1 0.25000000 0.20937300 0.30524600 1.0
Si Si54 1 0.75000000 0.29062700 0.80524600 1.0
Si Si55 1 0.75000000 0.79062700 0.69475400 1.0
Si Si56 1 0.25000000 0.91067400 0.30106700 1.0
Si Si57 1 0.25000000 0.41067400 0.19893300 1.0
Si Si58 1 0.75000000 0.08932600 0.69893300 1.0
Si Si59 1 0.75000000 0.58932600 0.80106700 1.0
Si Si60 1 0.25000000 0.55022200 0.98181100 1.0
Si Si61 1 0.25000000 0.05022200 0.51818900 1.0
Si Si62 1 0.75000000 0.44977800 0.01819000 1.0
Si Si63 1 0.75000000 0.94977800 0.48181000 1.0
Si Si64 1 0.25000000 0.95207900 0.05697700 1.0
Si Si65 1 0.25000000 0.45207900 0.44302300 1.0
Si Si66 1 0.75000000 0.04792100 0.94302300 1.0
Si Si67 1 0.75000000 0.54792100 0.55697700 1.0
Si Si68 1 0.25000000 0.77448500 0.60341100 1.0
Si Si69 1 0.25000000 0.27448500 0.89658900 1.0
Si Si70 1 0.75000000 0.22551500 0.39658900 1.0
Si Si71 1 0.75000000 0.72551500 0.10341100 1.0
Si Si72 1 0.25000000 0.99630100 0.75223900 1.0
Si Si73 1 0.25000000 0.49630100 0.74776100 1.0
Si Si74 1 0.75000000 0.00369900 0.24776100 1.0
Si Si75 1 0.75000000 0.50369900 0.25223900 1.0