Ga(Ni3B2)4
传统材料 TRAMP-ID: mp-1213377 · 空间群: Cmce (#64)
基础信息
化学式
Ga(Ni3B2)4
MP-ID
mp-1213377
元素数
3
位点数
126
密度
7.6417
g/cm³
体积
1,121.96
ų
晶胞参数 a
8.9956
Å
晶胞参数 b
8.9956
Å
晶胞参数 c
14.5713
Å
α 角
90.00
°
β 角
90.00
°
γ 角
107.91
°
空间群
Cmce
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oC
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.29072
eV/atom
能量/原子
-6.28238
eV/atom
凸包距离
0.0052
eV/atom
未修正能量
-6.2824
eV/atom
体积/原子
8.90
ų
c/a 比
1.6198
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
0.0008
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
Ni · 0.571
元素家族
N/A
溶质分数
0.429
间隙分数
0.381
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.765
家族
Ni-based Alloy
基质元素
Ni · 0.571
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-1213377
参考引用
The crystal structure and related material properties of Ga(Ni3B2)4 were obtained from the Materials Project database (MP-ID: mp-1213377, 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_Ga(Ni3B2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99556163
_cell_length_b 8.99556163
_cell_length_c 14.57125200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.91190023
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga(Ni3B2)4
_chemical_formula_sum 'Ga6 Ni72 B48'
_cell_volume 1121.95689013
_cell_formula_units_Z 6
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
Ga Ga0 1 0.73210700 0.26789300 0.76114300 1.0
Ga Ga1 1 0.26789300 0.73210700 0.23885700 1.0
Ga Ga2 1 0.76789300 0.23210700 0.26114300 1.0
Ga Ga3 1 0.23210700 0.76789300 0.73885700 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.69868200 0.96463000 0.99794900 1.0
Ni Ni7 1 0.30131800 0.03537000 0.00205100 1.0
Ni Ni8 1 0.80131800 0.53537000 0.49794900 1.0
Ni Ni9 1 0.53537000 0.80131800 0.50205100 1.0
Ni Ni10 1 0.19868200 0.46463000 0.50205100 1.0
Ni Ni11 1 0.46463000 0.19868200 0.49794900 1.0
Ni Ni12 1 0.96463000 0.69868200 0.00205100 1.0
Ni Ni13 1 0.03537000 0.30131800 0.99794900 1.0
Ni Ni14 1 0.39656300 0.86961500 0.89648300 1.0
Ni Ni15 1 0.60343700 0.13038500 0.10351700 1.0
Ni Ni16 1 0.10343700 0.63038500 0.39648300 1.0
Ni Ni17 1 0.63038500 0.10343700 0.60351700 1.0
Ni Ni18 1 0.89656300 0.36961500 0.60351700 1.0
Ni Ni19 1 0.36961500 0.89656300 0.39648300 1.0
Ni Ni20 1 0.86961500 0.39656300 0.10351700 1.0
Ni Ni21 1 0.13038500 0.60343700 0.89648300 1.0
Ni Ni22 1 0.82309000 0.84132500 0.86761600 1.0
Ni Ni23 1 0.17691000 0.15867500 0.13238400 1.0
Ni Ni24 1 0.67691000 0.65867500 0.36761600 1.0
Ni Ni25 1 0.65867500 0.67691000 0.63238400 1.0
Ni Ni26 1 0.32309000 0.34132500 0.63238400 1.0
Ni Ni27 1 0.34132500 0.32309000 0.36761600 1.0
Ni Ni28 1 0.84132500 0.82309000 0.13238400 1.0
Ni Ni29 1 0.15867500 0.17691000 0.86761600 1.0
Ni Ni30 1 0.44968400 0.28701000 0.77929200 1.0
Ni Ni31 1 0.55031600 0.71299000 0.22070800 1.0
Ni Ni32 1 0.05031600 0.21299000 0.27929200 1.0
Ni Ni33 1 0.21299000 0.05031600 0.72070800 1.0
Ni Ni34 1 0.94968400 0.78701000 0.72070800 1.0
Ni Ni35 1 0.78701000 0.94968400 0.27929200 1.0
Ni Ni36 1 0.28701000 0.44968400 0.22070800 1.0
Ni Ni37 1 0.71299000 0.55031600 0.77929200 1.0
Ni Ni38 1 0.57566500 0.42433500 0.92127100 1.0
Ni Ni39 1 0.42433500 0.57566500 0.07872900 1.0
Ni Ni40 1 0.92433500 0.07566500 0.42127100 1.0
Ni Ni41 1 0.07566500 0.92433500 0.57872900 1.0
Ni Ni42 1 0.61724600 0.38275400 0.63028600 1.0
Ni Ni43 1 0.38275400 0.61724600 0.36971400 1.0
Ni Ni44 1 0.88275400 0.11724600 0.13028600 1.0
Ni Ni45 1 0.11724600 0.88275400 0.86971400 1.0
Ni Ni46 1 0.58202800 0.14878900 0.91217900 1.0
Ni Ni47 1 0.41797200 0.85121100 0.08782100 1.0
Ni Ni48 1 0.91797200 0.35121100 0.41217900 1.0
Ni Ni49 1 0.35121100 0.91797200 0.58782100 1.0
Ni Ni50 1 0.08202800 0.64878900 0.58782100 1.0
Ni Ni51 1 0.64878900 0.08202800 0.41217900 1.0
Ni Ni52 1 0.14878900 0.58202800 0.08782100 1.0
Ni Ni53 1 0.85121100 0.41797200 0.91217900 1.0
Ni Ni54 1 0.86261500 0.13738500 0.87499800 1.0
Ni Ni55 1 0.13738500 0.86261500 0.12500200 1.0
Ni Ni56 1 0.63738500 0.36261500 0.37499800 1.0
Ni Ni57 1 0.36261500 0.63738500 0.62500200 1.0
Ni Ni58 1 0.48569100 0.01430900 0.75000000 1.0
Ni Ni59 1 0.51430900 0.98569100 0.25000000 1.0
Ni Ni60 1 0.01430900 0.48569100 0.25000000 1.0
Ni Ni61 1 0.98569100 0.51430900 0.75000000 1.0
Ni Ni62 1 0.75333700 0.97558700 0.73233500 1.0
Ni Ni63 1 0.24666300 0.02441300 0.26766500 1.0
Ni Ni64 1 0.74666300 0.52441300 0.23233500 1.0
Ni Ni65 1 0.52441300 0.74666300 0.76766500 1.0
Ni Ni66 1 0.25333700 0.47558700 0.76766500 1.0
Ni Ni67 1 0.47558700 0.25333700 0.23233500 1.0
Ni Ni68 1 0.97558700 0.75333700 0.26766500 1.0
Ni Ni69 1 0.02441300 0.24666300 0.73233500 1.0
Ni Ni70 1 0.56136000 0.69984100 0.93451600 1.0
Ni Ni71 1 0.43864000 0.30015900 0.06548400 1.0
Ni Ni72 1 0.93864000 0.80015900 0.43451600 1.0
Ni Ni73 1 0.80015900 0.93864000 0.56548400 1.0
Ni Ni74 1 0.06136000 0.19984100 0.56548400 1.0
Ni Ni75 1 0.19984100 0.06136000 0.43451600 1.0
Ni Ni76 1 0.69984100 0.56136000 0.06548400 1.0
Ni Ni77 1 0.30015900 0.43864000 0.93451600 1.0
B B78 1 0.97555000 0.02445000 0.67346300 1.0
B B79 1 0.02445000 0.97555000 0.32653700 1.0
B B80 1 0.52445000 0.47555000 0.17346300 1.0
B B81 1 0.47555000 0.52445000 0.82653700 1.0
B B82 1 0.34043200 0.06441000 0.84859800 1.0
B B83 1 0.65956800 0.93559000 0.15140200 1.0
B B84 1 0.15956800 0.43559000 0.34859800 1.0
B B85 1 0.43559000 0.15956800 0.65140200 1.0
B B86 1 0.84043200 0.56441000 0.65140200 1.0
B B87 1 0.56441000 0.84043200 0.34859800 1.0
B B88 1 0.06441000 0.34043200 0.15140200 1.0
B B89 1 0.93559000 0.65956800 0.84859800 1.0
B B90 1 0.63400500 0.94358200 0.85758700 1.0
B B91 1 0.36599500 0.05641800 0.14241300 1.0
B B92 1 0.86599500 0.55641800 0.35758700 1.0
B B93 1 0.55641800 0.86599500 0.64241300 1.0
B B94 1 0.13400500 0.44358200 0.64241300 1.0
B B95 1 0.44358200 0.13400500 0.35758700 1.0
B B96 1 0.94358200 0.63400500 0.14241300 1.0
B B97 1 0.05641800 0.36599500 0.85758700 1.0
B B98 1 0.82588600 0.17411400 0.51788400 1.0
B B99 1 0.17411400 0.82588600 0.48211600 1.0
B B100 1 0.67411400 0.32588600 0.01788400 1.0
B B101 1 0.32588600 0.67411400 0.98211600 1.0
B B102 1 0.77094900 0.77094900 0.00000000 1.0
B B103 1 0.22905100 0.22905100 0.00000000 1.0
B B104 1 0.72905100 0.72905100 0.50000000 1.0
B B105 1 0.27094900 0.27094900 0.50000000 1.0
B B106 1 0.38430800 0.23471200 0.92055600 1.0
B B107 1 0.61569200 0.76528800 0.07944400 1.0
B B108 1 0.11569200 0.26528800 0.42055600 1.0
B B109 1 0.26528800 0.11569200 0.57944400 1.0
B B110 1 0.88430800 0.73471200 0.57944400 1.0
B B111 1 0.73471200 0.88430800 0.42055600 1.0
B B112 1 0.23471200 0.38430800 0.07944400 1.0
B B113 1 0.76528800 0.61569200 0.92055600 1.0
B B114 1 0.98972900 0.01027100 0.79433000 1.0
B B115 1 0.01027100 0.98972900 0.20567000 1.0
B B116 1 0.51027100 0.48972900 0.29433000 1.0
B B117 1 0.48972900 0.51027100 0.70567000 1.0
B B118 1 0.70516200 0.29483800 0.50233400 1.0
B B119 1 0.29483800 0.70516200 0.49766600 1.0
B B120 1 0.79483800 0.20516200 0.00233400 1.0
B B121 1 0.20516200 0.79483800 0.99766600 1.0
B B122 1 0.85722600 0.14277400 0.63857800 1.0
B B123 1 0.14277400 0.85722600 0.36142200 1.0
B B124 1 0.64277400 0.35722600 0.13857800 1.0
B B125 1 0.35722600 0.64277400 0.86142200 1.0