Nb4Ga5
传统材料 TRAMP-ID: mp-1195396 · 空间群: P4_2/mnm (#136)
基础信息
化学式
Nb4Ga5
MP-ID
mp-1195396
元素数
2
位点数
144
密度
7.8508
g/cm³
体积
2,437.44
ų
晶胞参数 a
11.9076
Å
晶胞参数 b
11.9076
Å
晶胞参数 c
17.1904
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4_2/mnm
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.40411
eV/atom
能量/原子
-17.75413
eV/atom
凸包距离
0.0032
eV/atom
未修正能量
-6.5075
eV/atom
体积/原子
16.93
ų
c/a 比
1.4437
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
0.2179
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000090
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
Ga · 0.556
元素家族
N/A
溶质分数
0.444
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.644
家族
Binary Alloy
基质元素
Ga · 0.556
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-1195396
参考引用
The crystal structure and related material properties of Nb4Ga5 were obtained from the Materials Project database (MP-ID: mp-1195396, 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_Nb4Ga5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.90758800
_cell_length_b 11.90758800
_cell_length_c 17.19039100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4Ga5
_chemical_formula_sum 'Nb64 Ga80'
_cell_volume 2437.43674764
_cell_formula_units_Z 16
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 0.25288700 0.25288700 0.39892600 1.0
Nb Nb1 1 0.74711300 0.74711300 0.39892600 1.0
Nb Nb2 1 0.24711300 0.75288700 0.89892600 1.0
Nb Nb3 1 0.75288700 0.24711300 0.89892600 1.0
Nb Nb4 1 0.74711300 0.74711300 0.60107400 1.0
Nb Nb5 1 0.25288700 0.25288700 0.60107400 1.0
Nb Nb6 1 0.75288700 0.24711300 0.10107400 1.0
Nb Nb7 1 0.24711300 0.75288700 0.10107400 1.0
Nb Nb8 1 0.35510700 0.84669600 0.50000000 1.0
Nb Nb9 1 0.64489300 0.15330400 0.50000000 1.0
Nb Nb10 1 0.14489300 0.34669600 0.00000000 1.0
Nb Nb11 1 0.85510700 0.65330400 0.00000000 1.0
Nb Nb12 1 0.84669600 0.35510700 0.50000000 1.0
Nb Nb13 1 0.15330400 0.64489300 0.50000000 1.0
Nb Nb14 1 0.34669600 0.14489300 0.00000000 1.0
Nb Nb15 1 0.65330400 0.85510700 0.00000000 1.0
Nb Nb16 1 0.48729600 0.79815000 0.35108100 1.0
Nb Nb17 1 0.51270400 0.20185000 0.35108100 1.0
Nb Nb18 1 0.01270400 0.29815000 0.85108100 1.0
Nb Nb19 1 0.98729600 0.70185000 0.85108100 1.0
Nb Nb20 1 0.51270400 0.20185000 0.64891900 1.0
Nb Nb21 1 0.48729600 0.79815000 0.64891900 1.0
Nb Nb22 1 0.98729600 0.70185000 0.14891900 1.0
Nb Nb23 1 0.01270400 0.29815000 0.14891900 1.0
Nb Nb24 1 0.79815000 0.48729600 0.35108100 1.0
Nb Nb25 1 0.20185000 0.51270400 0.35108100 1.0
Nb Nb26 1 0.29815000 0.01270400 0.85108100 1.0
Nb Nb27 1 0.70185000 0.98729600 0.85108100 1.0
Nb Nb28 1 0.20185000 0.51270400 0.64891900 1.0
Nb Nb29 1 0.79815000 0.48729600 0.64891900 1.0
Nb Nb30 1 0.70185000 0.98729600 0.14891900 1.0
Nb Nb31 1 0.29815000 0.01270400 0.14891900 1.0
Nb Nb32 1 0.50000000 0.00000000 0.25000000 1.0
Nb Nb33 1 0.00000000 0.50000000 0.75000000 1.0
Nb Nb34 1 0.50000000 0.00000000 0.75000000 1.0
Nb Nb35 1 0.00000000 0.50000000 0.25000000 1.0
Nb Nb36 1 0.29312500 0.99458200 0.35378800 1.0
Nb Nb37 1 0.70687500 0.00541800 0.35378800 1.0
Nb Nb38 1 0.20687500 0.49458200 0.85378800 1.0
Nb Nb39 1 0.79312500 0.50541800 0.85378800 1.0
Nb Nb40 1 0.70687500 0.00541800 0.64621200 1.0
Nb Nb41 1 0.29312500 0.99458200 0.64621200 1.0
Nb Nb42 1 0.79312500 0.50541800 0.14621200 1.0
Nb Nb43 1 0.20687500 0.49458200 0.14621200 1.0
Nb Nb44 1 0.99458200 0.29312500 0.35378800 1.0
Nb Nb45 1 0.00541800 0.70687500 0.35378800 1.0
Nb Nb46 1 0.49458200 0.20687500 0.85378800 1.0
Nb Nb47 1 0.50541800 0.79312500 0.85378800 1.0
Nb Nb48 1 0.00541800 0.70687500 0.64621200 1.0
Nb Nb49 1 0.99458200 0.29312500 0.64621200 1.0
Nb Nb50 1 0.50541800 0.79312500 0.14621200 1.0
Nb Nb51 1 0.49458200 0.20687500 0.14621200 1.0
Nb Nb52 1 0.89084100 0.89084100 0.24154900 1.0
Nb Nb53 1 0.10915900 0.10915900 0.24154900 1.0
Nb Nb54 1 0.60915900 0.39084100 0.74154900 1.0
Nb Nb55 1 0.39084100 0.60915900 0.74154900 1.0
Nb Nb56 1 0.10915900 0.10915900 0.75845100 1.0
Nb Nb57 1 0.89084100 0.89084100 0.75845100 1.0
Nb Nb58 1 0.39084100 0.60915900 0.25845100 1.0
Nb Nb59 1 0.60915900 0.39084100 0.25845100 1.0
Nb Nb60 1 0.11715600 0.88284400 0.50000000 1.0
Nb Nb61 1 0.88284400 0.11715600 0.50000000 1.0
Nb Nb62 1 0.38284400 0.38284400 0.00000000 1.0
Nb Nb63 1 0.61715600 0.61715600 0.00000000 1.0
Ga Ga64 1 0.43464500 0.25021400 0.50000000 1.0
Ga Ga65 1 0.56535500 0.74978600 0.50000000 1.0
Ga Ga66 1 0.06535500 0.75021400 0.00000000 1.0
Ga Ga67 1 0.93464500 0.24978600 0.00000000 1.0
Ga Ga68 1 0.25021400 0.43464500 0.50000000 1.0
Ga Ga69 1 0.74978600 0.56535500 0.50000000 1.0
Ga Ga70 1 0.75021400 0.06535500 0.00000000 1.0
Ga Ga71 1 0.24978600 0.93464500 0.00000000 1.0
Ga Ga72 1 0.23883700 0.76116300 0.37360500 1.0
Ga Ga73 1 0.76116300 0.23883700 0.37360500 1.0
Ga Ga74 1 0.26116300 0.26116300 0.87360500 1.0
Ga Ga75 1 0.73883700 0.73883700 0.87360500 1.0
Ga Ga76 1 0.76116300 0.23883700 0.62639500 1.0
Ga Ga77 1 0.23883700 0.76116300 0.62639500 1.0
Ga Ga78 1 0.73883700 0.73883700 0.12639500 1.0
Ga Ga79 1 0.26116300 0.26116300 0.12639500 1.0
Ga Ga80 1 0.16641100 0.67000800 0.23944000 1.0
Ga Ga81 1 0.83358900 0.32999200 0.23944000 1.0
Ga Ga82 1 0.33358900 0.17000800 0.73944000 1.0
Ga Ga83 1 0.66641100 0.82999200 0.73944000 1.0
Ga Ga84 1 0.83358900 0.32999200 0.76056000 1.0
Ga Ga85 1 0.16641100 0.67000800 0.76056000 1.0
Ga Ga86 1 0.66641100 0.82999200 0.26056000 1.0
Ga Ga87 1 0.33358900 0.17000800 0.26056000 1.0
Ga Ga88 1 0.67000800 0.16641100 0.23944000 1.0
Ga Ga89 1 0.32999200 0.83358900 0.23944000 1.0
Ga Ga90 1 0.17000800 0.33358900 0.73944000 1.0
Ga Ga91 1 0.82999200 0.66641100 0.73944000 1.0
Ga Ga92 1 0.32999200 0.83358900 0.76056000 1.0
Ga Ga93 1 0.67000800 0.16641100 0.76056000 1.0
Ga Ga94 1 0.82999200 0.66641100 0.26056000 1.0
Ga Ga95 1 0.17000800 0.33358900 0.26056000 1.0
Ga Ga96 1 0.09134400 0.90865600 0.31839100 1.0
Ga Ga97 1 0.90865600 0.09134400 0.31839100 1.0
Ga Ga98 1 0.40865600 0.40865600 0.81839100 1.0
Ga Ga99 1 0.59134400 0.59134400 0.81839100 1.0
Ga Ga100 1 0.90865600 0.09134400 0.68160900 1.0
Ga Ga101 1 0.09134400 0.90865600 0.68160900 1.0
Ga Ga102 1 0.59134400 0.59134400 0.18160900 1.0
Ga Ga103 1 0.40865600 0.40865600 0.18160900 1.0
Ga Ga104 1 0.28158700 0.07070500 0.50000000 1.0
Ga Ga105 1 0.71841300 0.92929500 0.50000000 1.0
Ga Ga106 1 0.21841300 0.57070500 0.00000000 1.0
Ga Ga107 1 0.78158700 0.42929500 0.00000000 1.0
Ga Ga108 1 0.07070500 0.28158700 0.50000000 1.0
Ga Ga109 1 0.92929500 0.71841300 0.50000000 1.0
Ga Ga110 1 0.57070500 0.21841300 0.00000000 1.0
Ga Ga111 1 0.42929500 0.78158700 0.00000000 1.0
Ga Ga112 1 0.50000000 0.00000000 0.42239000 1.0
Ga Ga113 1 0.00000000 0.50000000 0.92239000 1.0
Ga Ga114 1 0.50000000 0.00000000 0.57761000 1.0
Ga Ga115 1 0.00000000 0.50000000 0.07761000 1.0
Ga Ga116 1 0.00000000 0.50000000 0.42239000 1.0
Ga Ga117 1 0.50000000 0.00000000 0.92239000 1.0
Ga Ga118 1 0.00000000 0.50000000 0.57761000 1.0
Ga Ga119 1 0.50000000 0.00000000 0.07761000 1.0
Ga Ga120 1 0.38320900 0.61679100 0.42552100 1.0
Ga Ga121 1 0.61679100 0.38320900 0.42552100 1.0
Ga Ga122 1 0.11679100 0.11679100 0.92552100 1.0
Ga Ga123 1 0.88320900 0.88320900 0.92552100 1.0
Ga Ga124 1 0.61679100 0.38320900 0.57447900 1.0
Ga Ga125 1 0.38320900 0.61679100 0.57447900 1.0
Ga Ga126 1 0.88320900 0.88320900 0.07447900 1.0
Ga Ga127 1 0.11679100 0.11679100 0.07447900 1.0
Ga Ga128 1 0.09013800 0.09013800 0.41106700 1.0
Ga Ga129 1 0.90986200 0.90986200 0.41106700 1.0
Ga Ga130 1 0.40986200 0.59013800 0.91106700 1.0
Ga Ga131 1 0.59013800 0.40986200 0.91106700 1.0
Ga Ga132 1 0.90986200 0.90986200 0.58893300 1.0
Ga Ga133 1 0.09013800 0.09013800 0.58893300 1.0
Ga Ga134 1 0.59013800 0.40986200 0.08893300 1.0
Ga Ga135 1 0.40986200 0.59013800 0.08893300 1.0
Ga Ga136 1 0.09648700 0.90351300 0.15849400 1.0
Ga Ga137 1 0.90351300 0.09648700 0.15849400 1.0
Ga Ga138 1 0.40351300 0.40351300 0.65849400 1.0
Ga Ga139 1 0.59648700 0.59648700 0.65849400 1.0
Ga Ga140 1 0.90351300 0.09648700 0.84150600 1.0
Ga Ga141 1 0.09648700 0.90351300 0.84150600 1.0
Ga Ga142 1 0.59648700 0.59648700 0.34150600 1.0
Ga Ga143 1 0.40351300 0.40351300 0.34150600 1.0