GaN
传统材料 TRAMP-ID: mp-1245165 · 空间群: P1 (#1)
基础信息
化学式
GaN
MP-ID
mp-1245165
元素数
2
位点数
100
密度
4.7157
g/cm³
体积
1,474.19
ų
晶胞参数 a
11.0847
Å
晶胞参数 b
11.4370
Å
晶胞参数 c
11.6392
Å
α 角
90.57
°
β 角
87.59
°
γ 角
89.84
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
能量属性
形成能/原子
0.04899
eV/atom
能量/原子
-10.23677
eV/atom
凸包距离
0.7190
eV/atom
未修正能量
-5.4396
eV/atom
体积/原子
14.74
ų
c/a 比
1.0500
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
0.0002
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
Ga · 0.500
元素家族
N/A
溶质分数
0.500
间隙分数
0.500
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.424
家族
Binary Alloy
基质元素
Ga · 0.500
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-1245165
参考引用
The crystal structure and related material properties of GaN were obtained from the Materials Project database (MP-ID: mp-1245165, 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_GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.08471226
_cell_length_b 11.43700619
_cell_length_c 11.63920881
_cell_angle_alpha 90.57212835
_cell_angle_beta 87.59259754
_cell_angle_gamma 89.84106459
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaN
_chemical_formula_sum 'Ga50 N50'
_cell_volume 1474.18808432
_cell_formula_units_Z 50
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 0.13058760 0.59664961 0.55831449 1.0
Ga Ga1 1 0.32561493 0.43265872 0.40875749 1.0
Ga Ga2 1 0.95384631 0.59191647 0.82768308 1.0
Ga Ga3 1 0.92734575 0.72429997 0.65783987 1.0
Ga Ga4 1 0.36868667 0.21486964 0.26176229 1.0
Ga Ga5 1 0.48535912 0.63138493 0.75665836 1.0
Ga Ga6 1 0.63379513 0.79985446 0.63018073 1.0
Ga Ga7 1 0.15891762 0.77881102 0.19199592 1.0
Ga Ga8 1 0.36309314 0.49922624 0.15493498 1.0
Ga Ga9 1 0.91788750 0.89501539 0.16470790 1.0
Ga Ga10 1 0.19664705 0.80845341 0.81306996 1.0
Ga Ga11 1 0.18947151 0.98394164 0.03512820 1.0
Ga Ga12 1 0.72617769 0.52740843 0.68933408 1.0
Ga Ga13 1 0.79583318 0.26077855 0.89273100 1.0
Ga Ga14 1 0.06797846 0.20090830 0.39133137 1.0
Ga Ga15 1 0.43427260 0.86860631 0.90116801 1.0
Ga Ga16 1 0.72763206 0.19348989 0.45693219 1.0
Ga Ga17 1 0.66192338 0.52400737 0.97325244 1.0
Ga Ga18 1 0.79555395 0.59856479 0.20770116 1.0
Ga Ga19 1 0.89530719 0.03615191 0.58569530 1.0
Ga Ga20 1 0.93991726 0.00976474 0.34107443 1.0
Ga Ga21 1 0.51377487 0.67097214 0.14132415 1.0
Ga Ga22 1 0.83715317 0.34323776 0.33314703 1.0
Ga Ga23 1 0.58720426 0.42294155 0.28933141 1.0
Ga Ga24 1 0.32095814 0.38661761 0.61590583 1.0
Ga Ga25 1 0.57882228 0.05373680 0.36322363 1.0
Ga Ga26 1 0.11487828 0.16721661 0.15074890 1.0
Ga Ga27 1 0.06182218 0.45201391 0.29856059 1.0
Ga Ga28 1 0.26337096 0.67386614 0.34546396 1.0
Ga Ga29 1 0.68732640 0.93592255 0.99495504 1.0
Ga Ga30 1 0.97621274 0.37754026 0.05923478 1.0
Ga Ga31 1 0.46335015 0.58785542 0.51147330 1.0
Ga Ga32 1 0.11729077 0.29614290 0.70355081 1.0
Ga Ga33 1 0.95759004 0.39339895 0.57781655 1.0
Ga Ga34 1 0.44896041 0.92891566 0.14420301 1.0
Ga Ga35 1 0.97843036 0.06969078 0.93836669 1.0
Ga Ga36 1 0.82821186 0.98088865 0.78625774 1.0
Ga Ga37 1 0.74889697 0.75013242 0.87381848 1.0
Ga Ga38 1 0.34554566 0.80907157 0.62744087 1.0
Ga Ga39 1 0.94738348 0.76580505 0.37842543 1.0
Ga Ga40 1 0.81889583 0.14650180 0.15077804 1.0
Ga Ga41 1 0.69294369 0.85107681 0.26657113 1.0
Ga Ga42 1 0.14128707 0.06253369 0.77907584 1.0
Ga Ga43 1 0.24941265 0.53190897 0.81377763 1.0
Ga Ga44 1 0.27312879 0.99465955 0.31562731 1.0
Ga Ga45 1 0.11559243 0.61164250 0.03682677 1.0
Ga Ga46 1 0.12682292 0.91029289 0.47590778 1.0
Ga Ga47 1 0.43160676 0.81498195 0.40007001 1.0
Ga Ga48 1 0.76265937 0.60125934 0.45697645 1.0
Ga Ga49 1 0.96431622 0.77607283 0.95691465 1.0
N N50 1 0.35062845 0.11109156 0.55281820 1.0
N N51 1 0.69588522 0.34993511 0.66253485 1.0
N N52 1 0.55349664 0.27000649 0.49626832 1.0
N N53 1 0.03040260 0.06203887 0.47692061 1.0
N N54 1 0.18126575 0.53368148 0.38575626 1.0
N N55 1 0.26907375 0.94299101 0.88770106 1.0
N N56 1 0.89984419 0.46235898 0.21949322 1.0
N N57 1 0.16549493 0.66303134 0.88120249 1.0
N N58 1 0.70388464 0.90279899 0.43845947 1.0
N N59 1 0.46457583 0.61320727 0.92470064 1.0
N N60 1 0.86233065 0.54093704 0.58098745 1.0
N N61 1 0.77875647 0.82157745 0.71596100 1.0
N N62 1 0.01656055 0.44512740 0.89106129 1.0
N N63 1 0.70138957 0.36689043 0.02169469 1.0
N N64 1 0.30057151 0.20980916 0.86845363 1.0
N N65 1 0.11966520 0.41010997 0.83526689 1.0
N N66 1 0.45592328 0.18590818 0.05832974 1.0
N N67 1 0.60238689 0.05861292 0.65835977 1.0
N N68 1 0.99500926 0.34839347 0.41817433 1.0
N N69 1 0.67452801 0.62311048 0.10143996 1.0
N N70 1 0.13131051 0.38504887 0.14899792 1.0
N N71 1 0.20507164 0.47244197 0.10056364 1.0
N N72 1 0.51797373 0.31055012 0.83533100 1.0
N N73 1 0.84267736 0.75864413 0.24207824 1.0
N N74 1 0.03574963 0.86783374 0.62599786 1.0
N N75 1 0.26851253 0.90926654 0.16247543 1.0
N N76 1 0.61845777 0.62722020 0.58798011 1.0
N N77 1 0.52572988 0.80954137 0.24491358 1.0
N N78 1 0.08974413 0.89914083 0.71995814 1.0
N N79 1 0.69029303 0.26138149 0.19253742 1.0
N N80 1 0.58805139 0.09061930 0.74933651 1.0
N N81 1 0.01667601 0.92020832 0.02721067 1.0
N N82 1 0.80474357 0.95557568 0.45578100 1.0
N N83 1 0.95792016 0.15777970 0.25092550 1.0
N N84 1 0.44259544 0.06225266 0.26490283 1.0
N N85 1 0.21037680 0.15904692 0.29740504 1.0
N N86 1 0.44940503 0.70964432 0.98288342 1.0
N N87 1 0.66339124 0.34872045 0.12714008 1.0
N N88 1 0.76773860 0.30478444 0.59641612 1.0
N N89 1 0.91042000 0.20979755 0.01698728 1.0
N N90 1 0.75677511 0.97891993 0.14860980 1.0
N N91 1 0.32261524 0.05512172 0.62878230 1.0
N N92 1 0.51694208 0.31392348 0.58050005 1.0
N N93 1 0.26329504 0.26467374 0.94292427 1.0
N N94 1 0.40855864 0.37357929 0.26595226 1.0
N N95 1 0.35944931 0.55176330 0.67221061 1.0
N N96 1 0.48523088 0.80490735 0.73732235 1.0
N N97 1 0.54303935 0.16362795 0.01218872 1.0
N N98 1 0.48841100 0.40441089 0.83544380 1.0
N N99 1 0.75561866 0.57833333 0.84249113 1.0