Nb5As3
传统材料 TRAMP-ID: mp-623038 · 空间群: Pnma (#62)
基础信息
化学式
Nb5As3
MP-ID
mp-623038
元素数
2
位点数
64
密度
8.2632
g/cm³
体积
1,108.14
ų
晶胞参数 a
3.5407
Å
晶胞参数 b
11.8863
Å
晶胞参数 c
26.3309
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
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.91 | 5.9431 | 1.9 | (0,2,0) |
| 15.39 | 5.7586 | 1.7 | (0,1,4) |
| 24.65 | 3.6112 | 1.7 | (0,3,3) |
| 26.26 | 3.3933 | 9.9 | (1,1,0) |
| 28.63 | 3.1182 | 6.8 | (1,0,4) |
| 30.15 | 2.9637 | 2.1 | (1,2,2) |
| 30.27 | 2.9528 | 6.0 | (0,4,1) |
| 30.85 | 2.8987 | 1.2 | (0,4,2) |
| 31.12 | 2.8741 | 1.1 | (1,2,3) |
| 31.36 | 2.8524 | 3.8 | (1,1,5) |
| 31.49 | 2.8409 | 4.4 | (0,1,9) |
| 32.49 | 2.7556 | 23.2 | (1,0,6) |
| 33.07 | 2.7084 | 5.7 | (0,4,4) |
| 33.38 | 2.6844 | 2.1 | (1,1,6) |
| 34.05 | 2.6331 | 5.4 | (0,0,10) |
| 34.13 | 2.6269 | 20.3 | (1,3,1) |
| 34.16 | 2.6249 | 5.3 | (0,2,9) |
| 34.65 | 2.5886 | 45.8 | (1,3,2) |
| 34.66 | 2.5880 | 6.3 | (0,4,5) |
| 34.90 | 2.5708 | 7.8 | (0,1,10) |
| 35.46 | 2.5318 | 5.9 | (0,3,8) |
| 35.51 | 2.5282 | 12.8 | (1,3,3) |
| 35.63 | 2.5196 | 4.0 | (1,1,7) |
| 35.92 | 2.5000 | 12.0 | (1,2,6) |
能量属性
形成能/原子
-0.56125
eV/atom
能量/原子
-8.62586
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-8.6259
eV/atom
体积/原子
17.31
ų
c/a 比
7.4367
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
0.0092
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
μB/ų
弹性属性
弹性数据暂不开放
特征分析
组成概览
元素组成（原子分数）
组成信息
主元 / 基质元素
Nb · 0.625
元素家族
N/A
溶质分数
0.375
间隙分数
0.000
传统材料特征
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.764
家族
Binary Alloy
基质元素
Nb · 0.625
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-623038
参考引用
The crystal structure and related material properties of Nb5As3 were obtained from the Materials Project database (MP-ID: mp-623038, 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_Nb5As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54066100
_cell_length_b 11.88626500
_cell_length_c 26.33092900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5As3
_chemical_formula_sum 'Nb40 As24'
_cell_volume 1108.14333266
_cell_formula_units_Z 8
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 0.41663200 0.53309500 1.0
Nb Nb1 1 0.25000000 0.93274000 0.39736900 1.0
Nb Nb2 1 0.25000000 0.28902000 0.87652700 1.0
Nb Nb3 1 0.75000000 0.78902000 0.62347300 1.0
Nb Nb4 1 0.75000000 0.05575000 0.84906000 1.0
Nb Nb5 1 0.25000000 0.55575000 0.65094000 1.0
Nb Nb6 1 0.75000000 0.38106900 0.22409100 1.0
Nb Nb7 1 0.75000000 0.14763700 0.13672500 1.0
Nb Nb8 1 0.75000000 0.30331000 0.45382400 1.0
Nb Nb9 1 0.75000000 0.44425000 0.34906000 1.0
Nb Nb10 1 0.25000000 0.94425000 0.15094000 1.0
Nb Nb11 1 0.75000000 0.89441100 0.49834500 1.0
Nb Nb12 1 0.75000000 0.03953800 0.32312400 1.0
Nb Nb13 1 0.25000000 0.34493700 0.73878600 1.0
Nb Nb14 1 0.75000000 0.19669000 0.95382400 1.0
Nb Nb15 1 0.75000000 0.43274000 0.10263100 1.0
Nb Nb16 1 0.25000000 0.88106900 0.27590900 1.0
Nb Nb17 1 0.25000000 0.15506300 0.23878600 1.0
Nb Nb18 1 0.75000000 0.91663200 0.96690500 1.0
Nb Nb19 1 0.25000000 0.80331000 0.04617600 1.0
Nb Nb20 1 0.25000000 0.85236300 0.86327500 1.0
Nb Nb21 1 0.25000000 0.96046200 0.67687600 1.0
Nb Nb22 1 0.75000000 0.35236300 0.63672500 1.0
Nb Nb23 1 0.25000000 0.08336800 0.03309500 1.0
Nb Nb24 1 0.75000000 0.71098000 0.12347300 1.0
Nb Nb25 1 0.75000000 0.11893100 0.72409100 1.0
Nb Nb26 1 0.75000000 0.46046200 0.82312400 1.0
Nb Nb27 1 0.75000000 0.84493700 0.76121400 1.0
Nb Nb28 1 0.75000000 0.65506300 0.26121400 1.0
Nb Nb29 1 0.25000000 0.61893100 0.77590900 1.0
Nb Nb30 1 0.75000000 0.60558900 0.99834500 1.0
Nb Nb31 1 0.75000000 0.58336800 0.46690500 1.0
Nb Nb32 1 0.75000000 0.06726000 0.60263100 1.0
Nb Nb33 1 0.25000000 0.53953800 0.17687600 1.0
Nb Nb34 1 0.25000000 0.39441100 0.00165500 1.0
Nb Nb35 1 0.25000000 0.56726000 0.89736900 1.0
Nb Nb36 1 0.25000000 0.64763700 0.36327500 1.0
Nb Nb37 1 0.25000000 0.10558900 0.50165500 1.0
Nb Nb38 1 0.25000000 0.69669000 0.54617600 1.0
Nb Nb39 1 0.25000000 0.21098000 0.37652700 1.0
As As40 1 0.25000000 0.05185100 0.92361600 1.0
As As41 1 0.75000000 0.80768500 0.34327500 1.0
As As42 1 0.75000000 0.69231500 0.84327500 1.0
As As43 1 0.75000000 0.24696000 0.80238800 1.0
As As44 1 0.75000000 0.50345800 0.72017700 1.0
As As45 1 0.75000000 0.08039900 0.42750800 1.0
As As46 1 0.25000000 0.00345800 0.77982300 1.0
As As47 1 0.25000000 0.74696000 0.69761200 1.0
As As48 1 0.25000000 0.91960100 0.57249200 1.0
As As49 1 0.75000000 0.94814900 0.07638400 1.0
As As50 1 0.75000000 0.41960100 0.92750800 1.0
As As51 1 0.75000000 0.24908700 0.54914400 1.0
As As52 1 0.75000000 0.25091300 0.04914400 1.0
As As53 1 0.75000000 0.99654200 0.22017700 1.0
As As54 1 0.25000000 0.74908700 0.95085600 1.0
As As55 1 0.75000000 0.55185100 0.57638400 1.0
As As56 1 0.25000000 0.75304000 0.19761200 1.0
As As57 1 0.25000000 0.58039900 0.07249200 1.0
As As58 1 0.25000000 0.44814900 0.42361600 1.0
As As59 1 0.25000000 0.75091300 0.45085600 1.0
As As60 1 0.25000000 0.19231500 0.65672500 1.0
As As61 1 0.25000000 0.30768500 0.15672500 1.0
As As62 1 0.75000000 0.25304000 0.30238800 1.0
As As63 1 0.25000000 0.49654200 0.27982300 1.0
