GaN
传统材料 TRAMP-ID: mp-1245181 · 空间群: P1 (#1)
基础信息
化学式
GaN
MP-ID
mp-1245181
元素数
2
位点数
100
密度
4.6657
g/cm³
体积
1,489.98
ų
晶胞参数 a
11.0143
Å
晶胞参数 b
11.2085
Å
晶胞参数 c
12.1014
Å
α 角
86.74
°
β 角
90.65
°
γ 角
92.55
°
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
0.03323
eV/atom
能量/原子
-10.25253
eV/atom
凸包距离
0.7033
eV/atom
未修正能量
-5.4553
eV/atom
体积/原子
14.90
ų
c/a 比
1.0987
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
0.1032
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000070
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-1245181
参考引用
The crystal structure and related material properties of GaN were obtained from the Materials Project database (MP-ID: mp-1245181, 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 11.01424840
_cell_length_b 11.20846526
_cell_length_c 12.10135783
_cell_angle_alpha 86.73554445
_cell_angle_beta 90.65343293
_cell_angle_gamma 92.55445618
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaN
_chemical_formula_sum 'Ga50 N50'
_cell_volume 1489.98159929
_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 0.96015928 0.65638178 0.58829915 1.0
Ga Ga1 1 0.31482585 0.40267247 0.36695374 1.0
Ga Ga2 1 0.85070624 0.32586500 0.88886828 1.0
Ga Ga3 1 0.72307057 0.79411602 0.37300952 1.0
Ga Ga4 1 0.37847575 0.18238987 0.31393882 1.0
Ga Ga5 1 0.66669019 0.67568188 0.59471041 1.0
Ga Ga6 1 0.63619212 0.84821628 0.82343303 1.0
Ga Ga7 1 0.21201312 0.64948775 0.31975698 1.0
Ga Ga8 1 0.41860375 0.31790681 0.14856990 1.0
Ga Ga9 1 0.92368127 0.69863846 0.00434981 1.0
Ga Ga10 1 0.03006617 0.83783138 0.81388879 1.0
Ga Ga11 1 0.06316183 0.95350740 0.05236505 1.0
Ga Ga12 1 0.77966898 0.42195798 0.68929015 1.0
Ga Ga13 1 0.60673773 0.18698171 0.00868824 1.0
Ga Ga14 1 0.09744441 0.19486186 0.43933600 1.0
Ga Ga15 1 0.42665031 0.77103447 0.95422896 1.0
Ga Ga16 1 0.74277325 0.26424814 0.37493275 1.0
Ga Ga17 1 0.64892862 0.44787185 0.02672498 1.0
Ga Ga18 1 0.80071477 0.51921455 0.19049824 1.0
Ga Ga19 1 0.99042640 0.12609883 0.72785875 1.0
Ga Ga20 1 0.87310932 0.03666415 0.39811052 1.0
Ga Ga21 1 0.27428635 0.55588059 0.14439834 1.0
Ga Ga22 1 0.98341969 0.33994777 0.28805221 1.0
Ga Ga23 1 0.54937709 0.53913516 0.28271782 1.0
Ga Ga24 1 0.36529062 0.52997289 0.53168344 1.0
Ga Ga25 1 0.63711615 0.05643655 0.35215723 1.0
Ga Ga26 1 0.11725411 0.13956737 0.19448371 1.0
Ga Ga27 1 0.99023952 0.64641915 0.26333845 1.0
Ga Ga28 1 0.21680771 0.72779751 0.53148410 1.0
Ga Ga29 1 0.79462947 0.99706831 0.90367177 1.0
Ga Ga30 1 0.00869219 0.42424262 0.05135307 1.0
Ga Ga31 1 0.46825936 0.71313932 0.39029460 1.0
Ga Ga32 1 0.22051218 0.42717510 0.67571718 1.0
Ga Ga33 1 0.06347885 0.50708206 0.45475353 1.0
Ga Ga34 1 0.45624336 0.93233725 0.21231324 1.0
Ga Ga35 1 0.06685078 0.16605968 0.93219452 1.0
Ga Ga36 1 0.83352557 0.88696826 0.64463016 1.0
Ga Ga37 1 0.60241144 0.74087137 0.10913737 1.0
Ga Ga38 1 0.39356331 0.75552762 0.67284460 1.0
Ga Ga39 1 0.01104174 0.86994518 0.36043486 1.0
Ga Ga40 1 0.84395566 0.13382313 0.10206515 1.0
Ga Ga41 1 0.80758291 0.83899018 0.13447443 1.0
Ga Ga42 1 0.21833017 0.19153990 0.68821171 1.0
Ga Ga43 1 0.13204307 0.58519837 0.80088559 1.0
Ga Ga44 1 0.21752164 0.87655775 0.21566914 1.0
Ga Ga45 1 0.21000915 0.69126699 0.97064798 1.0
Ga Ga46 1 0.14806009 0.95380648 0.57428519 1.0
Ga Ga47 1 0.30260955 0.96469782 0.41946421 1.0
Ga Ga48 1 0.75154359 0.49378790 0.42374858 1.0
Ga Ga49 1 0.82064504 0.63874095 0.83656176 1.0
N N50 1 0.45546910 0.16791911 0.52895115 1.0
N N51 1 0.03599233 0.39650538 0.62379538 1.0
N N52 1 0.50859661 0.38372734 0.57731986 1.0
N N53 1 0.09394447 0.11610320 0.58459494 1.0
N N54 1 0.05517968 0.80362058 0.51804780 1.0
N N55 1 0.07198672 0.80273322 0.97195171 1.0
N N56 1 0.95375081 0.57546309 0.11679851 1.0
N N57 1 0.98635444 0.67470264 0.74915515 1.0
N N58 1 0.62931578 0.95023973 0.62944704 1.0
N N59 1 0.47799736 0.53555566 0.86911726 1.0
N N60 1 0.90468790 0.49309659 0.33507467 1.0
N N61 1 0.72750953 0.74373535 0.73209777 1.0
N N62 1 0.24502468 0.28382677 0.90891533 1.0
N N63 1 0.52378858 0.32449911 0.02621887 1.0
N N64 1 0.35881263 0.01417882 0.96030217 1.0
N N65 1 0.26198974 0.38418964 0.89736657 1.0
N N66 1 0.67651219 0.07337204 0.18755257 1.0
N N67 1 0.73658892 0.15803527 0.58790409 1.0
N N68 1 0.13259280 0.36553472 0.38743951 1.0
N N69 1 0.64204304 0.56986452 0.14040085 1.0
N N70 1 0.22836333 0.29837544 0.12082683 1.0
N N71 1 0.17833312 0.39678313 0.11805900 1.0
N N72 1 0.52394009 0.14783199 0.83263756 1.0
N N73 1 0.87522782 0.77866633 0.27973745 1.0
N N74 1 0.16832941 0.93949988 0.74266601 1.0
N N75 1 0.30457939 0.78547384 0.38927185 1.0
N N76 1 0.79411606 0.56080533 0.57342239 1.0
N N77 1 0.56319878 0.79864443 0.26521528 1.0
N N78 1 0.19867832 0.03309820 0.79063804 1.0
N N79 1 0.87935096 0.30738848 0.13970698 1.0
N N80 1 0.76213303 0.18286341 0.67441127 1.0
N N81 1 0.90973664 0.96770296 0.77806748 1.0
N N82 1 0.56021250 0.93094875 0.56184323 1.0
N N83 1 0.91609987 0.20526510 0.38560213 1.0
N N84 1 0.45794148 0.03182999 0.34525690 1.0
N N85 1 0.21252421 0.11064372 0.34088954 1.0
N N86 1 0.46915876 0.48873816 0.79045776 1.0
N N87 1 0.76976210 0.35217016 0.15988674 1.0
N N88 1 0.95042103 0.33221781 0.64735111 1.0
N N89 1 0.76576178 0.17118011 0.95012828 1.0
N N90 1 0.88374380 0.97495113 0.05303800 1.0
N N91 1 0.39487219 0.12093176 0.59422523 1.0
N N92 1 0.61071578 0.37348781 0.57684320 1.0
N N93 1 0.33827671 0.07931254 0.02346927 1.0
N N94 1 0.40079088 0.46542502 0.22144954 1.0
N N95 1 0.49216086 0.67010846 0.56113568 1.0
N N96 1 0.46906884 0.80688722 0.80444551 1.0
N N97 1 0.58169330 0.05676114 0.12467518 1.0
N N98 1 0.51496567 0.21918654 0.76537929 1.0
N N99 1 0.75631273 0.47322250 0.89756908 1.0