GaN
传统材料 TRAMP-ID: mp-1245258 · 空间群: P1 (#1)
基础信息
化学式
GaN
MP-ID
mp-1245258
元素数
2
位点数
100
密度
4.6461
g/cm³
体积
1,496.26
ų
晶胞参数 a
12.0196
Å
晶胞参数 b
10.9457
Å
晶胞参数 c
11.3802
Å
α 角
90.57
°
β 角
89.41
°
γ 角
88.13
°
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
0.04216
eV/atom
能量/原子
-10.24360
eV/atom
凸包距离
0.7122
eV/atom
未修正能量
-5.4464
eV/atom
体积/原子
14.96
ų
c/a 比
0.9468
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
0.0000
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-1245258
参考引用
The crystal structure and related material properties of GaN were obtained from the Materials Project database (MP-ID: mp-1245258, 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_GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.01964055
_cell_length_b 10.94569353
_cell_length_c 11.38020511
_cell_angle_alpha 90.56691036
_cell_angle_beta 89.40560421
_cell_angle_gamma 88.13305643
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaN
_chemical_formula_sum 'Ga50 N50'
_cell_volume 1496.26365203
_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 0.73937668 0.75484866 0.54600141 1.0
Ga Ga1 1 0.34728815 0.33510417 0.27541103 1.0
Ga Ga2 1 0.92615761 0.33274418 0.77623383 1.0
Ga Ga3 1 0.67129972 0.62671355 0.32692055 1.0
Ga Ga4 1 0.51713667 0.28805508 0.09738307 1.0
Ga Ga5 1 0.57060837 0.75197038 0.72511163 1.0
Ga Ga6 1 0.62212064 0.99258365 0.92350948 1.0
Ga Ga7 1 0.07528877 0.58459777 0.55982481 1.0
Ga Ga8 1 0.75265457 0.23173472 0.18152353 1.0
Ga Ga9 1 0.98882116 0.53659835 0.98076070 1.0
Ga Ga10 1 0.82832007 0.75981056 0.93645352 1.0
Ga Ga11 1 0.08364653 0.84199731 0.03998034 1.0
Ga Ga12 1 0.62161425 0.52418864 0.58147675 1.0
Ga Ga13 1 0.72268892 0.27840064 0.91027016 1.0
Ga Ga14 1 0.08118769 0.41207411 0.41317730 1.0
Ga Ga15 1 0.40778008 0.65401350 0.87691690 1.0
Ga Ga16 1 0.74391972 0.08378089 0.34710765 1.0
Ga Ga17 1 0.72364826 0.50845846 0.05125653 1.0
Ga Ga18 1 0.91702568 0.59524015 0.19906724 1.0
Ga Ga19 1 0.90025816 0.05804520 0.87410094 1.0
Ga Ga20 1 0.97579075 0.02537022 0.32276148 1.0
Ga Ga21 1 0.44842691 0.55785164 0.09481342 1.0
Ga Ga22 1 0.89636077 0.36206338 0.26381061 1.0
Ga Ga23 1 0.36735906 0.74357208 0.22394754 1.0
Ga Ga24 1 0.42419640 0.57264842 0.64652017 1.0
Ga Ga25 1 0.45871248 0.15680511 0.36279386 1.0
Ga Ga26 1 0.21751977 0.06856344 0.25355863 1.0
Ga Ga27 1 0.26905311 0.54563015 0.39417889 1.0
Ga Ga28 1 0.95010951 0.78565122 0.60242281 1.0
Ga Ga29 1 0.69963021 0.13065134 0.67505610 1.0
Ga Ga30 1 0.12858467 0.37732941 0.19143692 1.0
Ga Ga31 1 0.48501865 0.72631871 0.43916820 1.0
Ga Ga32 1 0.27293753 0.86380284 0.79907877 1.0
Ga Ga33 1 0.18900615 0.63859162 0.84499506 1.0
Ga Ga34 1 0.51518869 0.93511403 0.26054040 1.0
Ga Ga35 1 0.13378328 0.09158888 0.93157227 1.0
Ga Ga36 1 0.56333050 0.00064726 0.55168490 1.0
Ga Ga37 1 0.62339105 0.77740017 0.13416700 1.0
Ga Ga38 1 0.24683410 0.78821316 0.58052084 1.0
Ga Ga39 1 0.10327814 0.78110351 0.33499114 1.0
Ga Ga40 1 0.82747057 0.93304380 0.10795075 1.0
Ga Ga41 1 0.82628657 0.79493392 0.34319792 1.0
Ga Ga42 1 0.17020812 0.14729410 0.47202685 1.0
Ga Ga43 1 0.14277108 0.33119487 0.69533564 1.0
Ga Ga44 1 0.35546230 0.89277035 0.04083531 1.0
Ga Ga45 1 0.20665777 0.57710393 0.13077228 1.0
Ga Ga46 1 0.92578411 0.22978728 0.55229578 1.0
Ga Ga47 1 0.33030460 0.93601860 0.45381311 1.0
Ga Ga48 1 0.87297843 0.54013550 0.46272867 1.0
Ga Ga49 1 0.81589657 0.58407908 0.79027034 1.0
N N50 1 0.61563980 0.34899990 0.34067499 1.0
N N51 1 0.08263589 0.55513528 0.74077575 1.0
N N52 1 0.72063412 0.36743535 0.58118823 1.0
N N53 1 0.08221854 0.28350625 0.53100619 1.0
N N54 1 0.09803660 0.76175041 0.51696631 1.0
N N55 1 0.11247654 0.65842868 0.00423388 1.0
N N56 1 0.99110172 0.43904822 0.12646217 1.0
N N57 1 0.70232498 0.64276078 0.68117092 1.0
N N58 1 0.40326355 0.09601613 0.52753985 1.0
N N59 1 0.53304661 0.40758531 0.86821864 1.0
N N60 1 0.80750106 0.51873369 0.30400561 1.0
N N61 1 0.60102261 0.60700412 0.10593989 1.0
N N62 1 0.35108764 0.09317480 0.79437766 1.0
N N63 1 0.70686809 0.86974287 0.01953908 1.0
N N64 1 0.42181118 0.85076696 0.88286204 1.0
N N65 1 0.44286838 0.11101322 0.78977213 1.0
N N66 1 0.52648503 0.08959649 0.03911532 1.0
N N67 1 0.80796593 0.97444392 0.65217798 1.0
N N68 1 0.22418261 0.23917914 0.21533783 1.0
N N69 1 0.84914842 0.61612490 0.04455076 1.0
N N70 1 0.26334893 0.37187248 0.93601464 1.0
N N71 1 0.30129538 0.28274698 0.96645768 1.0
N N72 1 0.37363115 0.35014208 0.57076814 1.0
N N73 1 0.96442540 0.71997959 0.29474438 1.0
N N74 1 0.08738866 0.98935212 0.70897112 1.0
N N75 1 0.22692765 0.67814602 0.27832586 1.0
N N76 1 0.57627067 0.81963959 0.56289006 1.0
N N77 1 0.59102183 0.04065576 0.38053720 1.0
N N78 1 0.07780652 0.04548760 0.62639007 1.0
N N79 1 0.00583663 0.16182902 0.10282280 1.0
N N80 1 0.87342096 0.94267977 0.72509806 1.0
N N81 1 0.93438028 0.89476271 0.98728235 1.0
N N82 1 0.30688578 0.12132537 0.56903360 1.0
N N83 1 0.88376075 0.11870045 0.43161016 1.0
N N84 1 0.36313746 0.01071542 0.30676346 1.0
N N85 1 0.10160739 0.94300472 0.24013809 1.0
N N86 1 0.48936021 0.37810608 0.78564757 1.0
N N87 1 0.91578093 0.16245015 0.06651597 1.0
N N88 1 0.98807643 0.51288376 0.79906850 1.0
N N89 1 0.72194841 0.11406949 0.85398675 1.0
N N90 1 0.83576487 0.95408670 0.26933115 1.0
N N91 1 0.56673115 0.43728578 0.32450174 1.0
N N92 1 0.81348873 0.37853584 0.53777341 1.0
N N93 1 0.20797593 0.92342922 0.95972634 1.0
N N94 1 0.68098058 0.33519144 0.06494869 1.0
N N95 1 0.34527736 0.64658856 0.51872504 1.0
N N96 1 0.52701291 0.87842094 0.83926210 1.0
N N97 1 0.47278857 0.01502222 0.10067620 1.0
N N98 1 0.45934919 0.31563436 0.54180297 1.0
N N99 1 0.79224744 0.41145136 0.84427867 1.0