Nb2As
传统材料 TRAMP-ID: mp-1200152 · 空间群: Pmma (#51)
基础信息
化学式
Nb2As
MP-ID
mp-1200152
元素数
2
位点数
54
密度
8.2626
g/cm³
体积
943.20
ų
晶胞参数 a
3.5399
Å
晶胞参数 b
14.3107
Å
晶胞参数 c
18.6189
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pmma
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
-0.52347
eV/atom
能量/原子
-8.81438
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-8.8144
eV/atom
体积/原子
17.47
ų
c/a 比
5.2597
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
0.0014
μB
磁有序
NM
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 · 0.667
元素家族
N/A
溶质分数
0.333
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.788
家族
Binary Alloy
基质元素
Nb · 0.667
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-1200152
参考引用
The crystal structure and related material properties of Nb2As were obtained from the Materials Project database (MP-ID: mp-1200152, 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_Nb2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53991300
_cell_length_b 14.31065800
_cell_length_c 18.61888600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2As
_chemical_formula_sum 'Nb36 As18'
_cell_volume 943.20454398
_cell_formula_units_Z 18
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 0.00000000 0.00000000 0.50000000 1.0
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb2 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb3 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb4 1 0.00000000 0.11979100 0.25000000 1.0
Nb Nb5 1 0.00000000 0.88020900 0.75000000 1.0
Nb Nb6 1 0.00000000 0.38027200 0.25000000 1.0
Nb Nb7 1 0.00000000 0.61972800 0.75000000 1.0
Nb Nb8 1 0.00000000 0.88771300 0.25000000 1.0
Nb Nb9 1 0.00000000 0.11228700 0.75000000 1.0
Nb Nb10 1 0.50000000 0.55514800 0.25000000 1.0
Nb Nb11 1 0.50000000 0.44485200 0.75000000 1.0
Nb Nb12 1 0.00000000 0.33972400 0.43665200 1.0
Nb Nb13 1 0.00000000 0.66027600 0.56334800 1.0
Nb Nb14 1 0.00000000 0.33972400 0.06334800 1.0
Nb Nb15 1 0.00000000 0.66027600 0.93665200 1.0
Nb Nb16 1 0.00000000 0.56823100 0.38042800 1.0
Nb Nb17 1 0.00000000 0.43176900 0.61957200 1.0
Nb Nb18 1 0.00000000 0.56823100 0.11957200 1.0
Nb Nb19 1 0.00000000 0.43176900 0.88042800 1.0
Nb Nb20 1 0.50000000 0.15705500 0.49854300 1.0
Nb Nb21 1 0.50000000 0.84294500 0.50145700 1.0
Nb Nb22 1 0.50000000 0.15705500 0.00145700 1.0
Nb Nb23 1 0.50000000 0.84294500 0.99854300 1.0
Nb Nb24 1 0.50000000 0.00309700 0.34907400 1.0
Nb Nb25 1 0.50000000 0.99690300 0.65092600 1.0
Nb Nb26 1 0.50000000 0.00309700 0.15092600 1.0
Nb Nb27 1 0.50000000 0.99690300 0.84907400 1.0
Nb Nb28 1 0.50000000 0.24056500 0.33312100 1.0
Nb Nb29 1 0.50000000 0.75943500 0.66687900 1.0
Nb Nb30 1 0.50000000 0.24056500 0.16687900 1.0
Nb Nb31 1 0.50000000 0.75943500 0.83312100 1.0
Nb Nb32 1 0.50000000 0.23827300 0.83553700 1.0
Nb Nb33 1 0.50000000 0.76172700 0.16446300 1.0
Nb Nb34 1 0.50000000 0.23827300 0.66446300 1.0
Nb Nb35 1 0.50000000 0.76172700 0.33553700 1.0
As As36 1 0.00000000 0.68521400 0.25000000 1.0
As As37 1 0.00000000 0.31478600 0.75000000 1.0
As As38 1 0.00000000 0.13405700 0.39516600 1.0
As As39 1 0.00000000 0.86594300 0.60483400 1.0
As As40 1 0.00000000 0.13405700 0.10483400 1.0
As As41 1 0.00000000 0.86594300 0.89516600 1.0
As As42 1 0.00000000 0.12779600 0.89502500 1.0
As As43 1 0.00000000 0.87220400 0.10497500 1.0
As As44 1 0.00000000 0.12779600 0.60497500 1.0
As As45 1 0.00000000 0.87220400 0.39502500 1.0
As As46 1 0.50000000 0.42956500 0.35680000 1.0
As As47 1 0.50000000 0.57043500 0.64320000 1.0
As As48 1 0.50000000 0.42956500 0.14320000 1.0
As As49 1 0.50000000 0.57043500 0.85680000 1.0
As As50 1 0.50000000 0.32722800 0.95513800 1.0
As As51 1 0.50000000 0.67277200 0.04486200 1.0
As As52 1 0.50000000 0.32722800 0.54486200 1.0
As As53 1 0.50000000 0.67277200 0.45513800 1.0