Nb25S48
传统材料 TRAMP-ID: mp-684620 · 空间群: Cm (#8)
基础信息
化学式
Nb25S48
MP-ID
mp-684620
元素数
2
位点数
73
密度
4.2829
g/cm³
体积
1,497.26
ų
晶胞参数 a
12.5862
Å
晶胞参数 b
12.5862
Å
晶胞参数 c
11.6751
Å
α 角
71.94
°
β 角
71.94
°
γ 角
107.82
°
空间群
Cm
点群
m
晶体系统
Monoclinic
Bravais 格子
mC
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-1.36507
eV/atom
能量/原子
-7.54490
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-7.2142
eV/atom
体积/原子
20.51
ų
c/a 比
0.9276
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
6.1908
μB
磁有序
FM
磁性位点数
9
磁化强度/体积
0.004130
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 · 0.658
元素家族
N/A
溶质分数
0.342
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.697
家族
Binary Alloy
基质元素
S · 0.658
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-684620
参考引用
The crystal structure and related material properties of Nb25S48 were obtained from the Materials Project database (MP-ID: mp-684620, 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_Nb25S48
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.58618525
_cell_length_b 12.58618525
_cell_length_c 11.67508923
_cell_angle_alpha 71.94209477
_cell_angle_beta 71.94209477
_cell_angle_gamma 107.81804492
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb25S48
_chemical_formula_sum 'Nb25 S48'
_cell_volume 1497.26424778
_cell_formula_units_Z 1
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 0.99737000 0.66514500 0.00389600 1.0
Nb Nb1 1 0.49969200 0.16547000 0.50211000 1.0
Nb Nb2 1 0.08105800 0.58457900 0.74773800 1.0
Nb Nb3 1 0.66514500 0.99737000 0.00389600 1.0
Nb Nb4 1 0.58032700 0.08229900 0.25019300 1.0
Nb Nb5 1 0.08229900 0.58032700 0.25019300 1.0
Nb Nb6 1 0.25842200 0.42420500 0.24294000 1.0
Nb Nb7 1 0.16547000 0.49969200 0.50211000 1.0
Nb Nb8 1 0.66766700 0.99703400 0.50484400 1.0
Nb Nb9 1 0.83186400 0.83186400 0.50521100 1.0
Nb Nb10 1 0.58457900 0.08105800 0.74773800 1.0
Nb Nb11 1 0.74905400 0.91256400 0.74821800 1.0
Nb Nb12 1 0.24859100 0.41500600 0.74623500 1.0
Nb Nb13 1 0.41500600 0.24859100 0.74623500 1.0
Nb Nb14 1 0.16785600 0.49848600 0.00070400 1.0
Nb Nb15 1 0.33257000 0.33257000 0.00129500 1.0
Nb Nb16 1 0.82964400 0.82964400 0.00144700 1.0
Nb Nb17 1 0.74627900 0.91452900 0.24976600 1.0
Nb Nb18 1 0.91452900 0.74627900 0.24976600 1.0
Nb Nb19 1 0.56100200 0.56100200 0.18082100 1.0
Nb Nb20 1 0.42420500 0.25842200 0.24294000 1.0
Nb Nb21 1 0.34013800 0.34013800 0.49491000 1.0
Nb Nb22 1 0.91256400 0.74905400 0.74821800 1.0
Nb Nb23 1 0.49848600 0.16785600 0.00070400 1.0
Nb Nb24 1 0.99703400 0.66766700 0.50484400 1.0
S S25 1 0.12241400 0.79174100 0.58720100 1.0
S S26 1 0.87325200 0.54231100 0.75117200 1.0
S S27 1 0.70368700 0.20360000 0.83703800 1.0
S S28 1 0.62664600 0.29007000 0.08162900 1.0
S S29 1 0.45890900 0.96041700 0.99948600 1.0
S S30 1 0.37482000 0.04677600 0.25066500 1.0
S S31 1 0.29007000 0.62664600 0.08162900 1.0
S S32 1 0.12198300 0.78951000 0.08604000 1.0
S S33 1 0.20264000 0.70644900 0.33699300 1.0
S S34 1 0.04677600 0.37482000 0.25066500 1.0
S S35 1 0.87649400 0.53956400 0.25239400 1.0
S S36 1 0.96067100 0.46112400 0.50034300 1.0
S S37 1 0.87141000 0.03774200 0.33289200 1.0
S S38 1 0.70644900 0.20264000 0.33699300 1.0
S S39 1 0.62340300 0.28718400 0.58782500 1.0
S S40 1 0.79174100 0.12241400 0.58720100 1.0
S S41 1 0.62574500 0.79251400 0.49789800 1.0
S S42 1 0.46112400 0.96067100 0.50034300 1.0
S S43 1 0.54231100 0.87325200 0.75117200 1.0
S S44 1 0.37366300 0.03864500 0.75105000 1.0
S S45 1 0.28718400 0.62340300 0.58782500 1.0
S S46 1 0.20360000 0.70368700 0.83703800 1.0
S S47 1 0.37050400 0.53826700 0.83146500 1.0
S S48 1 0.03864500 0.37366300 0.75105000 1.0
S S49 1 0.21053100 0.21053100 0.74359900 1.0
S S50 1 0.96041700 0.45890900 0.99948600 1.0
S S51 1 0.12587000 0.29268400 0.99778000 1.0
S S52 1 0.86704600 0.03369200 0.83872400 1.0
S S53 1 0.95281900 0.95281900 0.08559400 1.0
S S54 1 0.78951000 0.12198300 0.08604000 1.0
S S55 1 0.62078900 0.78522400 0.00432300 1.0
S S56 1 0.53956400 0.87649400 0.25239400 1.0
S S57 1 0.70204800 0.70204800 0.25309700 1.0
S S58 1 0.37452200 0.55269700 0.33440900 1.0
S S59 1 0.55269700 0.37452200 0.33440900 1.0
S S60 1 0.45849800 0.45849800 0.58500600 1.0
S S61 1 0.21478800 0.21478800 0.24785100 1.0
S S62 1 0.13417700 0.30006300 0.49187200 1.0
S S63 1 0.30006300 0.13417700 0.49187200 1.0
S S64 1 0.95747700 0.95747700 0.58376200 1.0
S S65 1 0.03369200 0.86704600 0.83872400 1.0
S S66 1 0.70635400 0.70635400 0.74876700 1.0
S S67 1 0.78522400 0.62078900 0.00432300 1.0
S S68 1 0.53826700 0.37050400 0.83146500 1.0
S S69 1 0.46551300 0.46551300 0.06484000 1.0
S S70 1 0.29268400 0.12587000 0.99778000 1.0
S S71 1 0.03774200 0.87141000 0.33289200 1.0
S S72 1 0.79251400 0.62574500 0.49789800 1.0