Nb14S5
传统材料 TRAMP-ID: mp-683941 · 空间群: Pnma (#62)
基础信息
化学式
Nb14S5
MP-ID
mp-683941
元素数
2
位点数
76
密度
7.6933
g/cm³
体积
1,261.39
ų
晶胞参数 a
3.3991
Å
晶胞参数 b
18.6442
Å
晶胞参数 c
19.9043
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
Yes
堆积分数
-
能量属性
形成能/原子
-0.65903
eV/atom
能量/原子
-9.19088
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-9.0585
eV/atom
体积/原子
16.60
ų
c/a 比
5.8558
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
0.0000
μB
磁有序
Unknown
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
Nb · 0.737
元素家族
N/A
溶质分数
0.263
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.806
家族
Binary Alloy
基质元素
Nb · 0.737
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-683941
参考引用
The crystal structure and related material properties of Nb14S5 were obtained from the Materials Project database (MP-ID: mp-683941, 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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原始 CIF 数据
# generated using pymatgen
data_Nb14S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39905683
_cell_length_b 18.64424349
_cell_length_c 19.90428715
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb14S5
_chemical_formula_sum 'Nb56 S20'
_cell_volume 1261.39126806
_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 0.96688896 0.45556580 1.0
Nb Nb1 1 0.25000000 0.00783000 0.77473947 1.0
Nb Nb2 1 0.25000000 0.44872010 0.38481763 1.0
Nb Nb3 1 0.75000000 0.89766841 0.36407186 1.0
Nb Nb4 1 0.75000000 0.36192631 0.98031587 1.0
Nb Nb5 1 0.75000000 0.54965281 0.44793581 1.0
Nb Nb6 1 0.25000000 0.10233159 0.63592814 1.0
Nb Nb7 1 0.75000000 0.32892236 0.34867031 1.0
Nb Nb8 1 0.25000000 0.75559854 0.79623552 1.0
Nb Nb9 1 0.25000000 0.93003859 0.62088741 1.0
Nb Nb10 1 0.25000000 0.20080547 0.32174756 1.0
Nb Nb11 1 0.25000000 0.45034719 0.55206419 1.0
Nb Nb12 1 0.25000000 0.35911535 0.24247581 1.0
Nb Nb13 1 0.75000000 0.06996141 0.37911259 1.0
Nb Nb14 1 0.75000000 0.55127990 0.61518237 1.0
Nb Nb15 1 0.75000000 0.14088465 0.74247581 1.0
Nb Nb16 1 0.75000000 0.21817121 0.58086488 1.0
Nb Nb17 1 0.75000000 0.05127990 0.88481763 1.0
Nb Nb18 1 0.75000000 0.04965281 0.05206419 1.0
Nb Nb19 1 0.75000000 0.53311104 0.95556580 1.0
Nb Nb20 1 0.75000000 0.86192631 0.51968413 1.0
Nb Nb21 1 0.75000000 0.79919453 0.67825244 1.0
Nb Nb22 1 0.75000000 0.38146697 0.66642457 1.0
Nb Nb23 1 0.75000000 0.99217000 0.22526053 1.0
Nb Nb24 1 0.75000000 0.20219708 0.96559664 1.0
Nb Nb25 1 0.25000000 0.63807369 0.01968413 1.0
Nb Nb26 1 0.25000000 0.17107664 0.84867031 1.0
Nb Nb27 1 0.25000000 0.61853303 0.33357543 1.0
Nb Nb28 1 0.25000000 0.94872010 0.11518237 1.0
Nb Nb29 1 0.25000000 0.13807369 0.48031587 1.0
Nb Nb30 1 0.75000000 0.29919453 0.82174756 1.0
Nb Nb31 1 0.75000000 0.03311104 0.54443420 1.0
Nb Nb32 1 0.25000000 0.95034719 0.94793581 1.0
Nb Nb33 1 0.75000000 0.24440146 0.20376448 1.0
Nb Nb34 1 0.75000000 0.49217000 0.27473947 1.0
Nb Nb35 1 0.25000000 0.70080547 0.17825244 1.0
Nb Nb36 1 0.25000000 0.28182879 0.08086488 1.0
Nb Nb37 1 0.25000000 0.29780292 0.46559664 1.0
Nb Nb38 1 0.75000000 0.70219708 0.53440336 1.0
Nb Nb39 1 0.25000000 0.43003859 0.87911259 1.0
Nb Nb40 1 0.25000000 0.46688896 0.04443420 1.0
Nb Nb41 1 0.25000000 0.67107764 0.65132969 1.0
Nb Nb42 1 0.25000000 0.50783000 0.72526053 1.0
Nb Nb43 1 0.75000000 0.71817121 0.91913512 1.0
Nb Nb44 1 0.75000000 0.39766841 0.13592814 1.0
Nb Nb45 1 0.75000000 0.56996141 0.12088741 1.0
Nb Nb46 1 0.25000000 0.60233159 0.86407186 1.0
Nb Nb47 1 0.75000000 0.88146697 0.83357543 1.0
Nb Nb48 1 0.25000000 0.85911535 0.25752419 1.0
Nb Nb49 1 0.25000000 0.78182879 0.41913512 1.0
Nb Nb50 1 0.25000000 0.79780292 0.03440336 1.0
Nb Nb51 1 0.25000000 0.11853303 0.16642457 1.0
Nb Nb52 1 0.75000000 0.82892236 0.15132969 1.0
Nb Nb53 1 0.25000000 0.25559854 0.70376448 1.0
Nb Nb54 1 0.75000000 0.64088465 0.75752419 1.0
Nb Nb55 1 0.75000000 0.74440146 0.29623552 1.0
S S56 1 0.25000000 0.59757560 0.53352696 1.0
S S57 1 0.75000000 0.40242440 0.46647304 1.0
S S58 1 0.25000000 0.87917679 0.73872934 1.0
S S59 1 0.25000000 0.37917679 0.76127066 1.0
S S60 1 0.25000000 0.79009339 0.58017858 1.0
S S61 1 0.25000000 0.09757560 0.96647304 1.0
S S62 1 0.75000000 0.62082321 0.23872934 1.0
S S63 1 0.75000000 0.90242440 0.03352696 1.0
S S64 1 0.75000000 0.67788211 0.41104548 1.0
S S65 1 0.75000000 0.17788211 0.08895452 1.0
S S66 1 0.75000000 0.01435756 0.67844078 1.0
S S67 1 0.25000000 0.98564244 0.32155922 1.0
S S68 1 0.25000000 0.29009339 0.91982142 1.0
S S69 1 0.25000000 0.48564244 0.17844078 1.0
S S70 1 0.75000000 0.70990661 0.08017858 1.0
S S71 1 0.75000000 0.20990661 0.41982142 1.0
S S72 1 0.25000000 0.82211789 0.91104548 1.0
S S73 1 0.25000000 0.32211789 0.58895452 1.0
S S74 1 0.75000000 0.12082321 0.26127066 1.0
S S75 1 0.75000000 0.51435756 0.82155922 1.0