GaN
传统材料 TRAMP-ID: mp-1244934 · 空间群: P1 (#1)
基础信息
化学式
GaN
MP-ID
mp-1244934
元素数
2
位点数
100
密度
4.3877
g/cm³
体积
1,584.40
ų
晶胞参数 a
11.2459
Å
晶胞参数 b
12.4271
Å
晶胞参数 c
11.4035
Å
α 角
92.94
°
β 角
89.87
°
γ 角
84.57
°
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
0.01620
eV/atom
能量/原子
-10.26956
eV/atom
凸包距离
0.6863
eV/atom
未修正能量
-5.4724
eV/atom
体积/原子
15.84
ų
c/a 比
1.0140
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-1244934
参考引用
The crystal structure and related material properties of GaN were obtained from the Materials Project database (MP-ID: mp-1244934, 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 11.24587610
_cell_length_b 12.42707544
_cell_length_c 11.40349230
_cell_angle_alpha 92.93581103
_cell_angle_beta 89.87397670
_cell_angle_gamma 84.56777388
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaN
_chemical_formula_sum 'Ga50 N50'
_cell_volume 1584.39680273
_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 0.06615336 0.69093975 0.63108189 1.0
Ga Ga1 1 0.29109851 0.67209825 0.35207323 1.0
Ga Ga2 1 0.01842662 0.56892020 0.05581565 1.0
Ga Ga3 1 0.83135343 0.75560432 0.57909116 1.0
Ga Ga4 1 0.16708707 0.21253057 0.17921071 1.0
Ga Ga5 1 0.51911072 0.52187389 0.76811411 1.0
Ga Ga6 1 0.42396201 0.74866023 0.81698381 1.0
Ga Ga7 1 0.12880410 0.00944830 0.09926075 1.0
Ga Ga8 1 0.45538268 0.45614340 0.51098013 1.0
Ga Ga9 1 0.93329904 0.12869511 0.21570744 1.0
Ga Ga10 1 0.22265886 0.93850019 0.83356910 1.0
Ga Ga11 1 0.21250582 0.17027264 0.87565729 1.0
Ga Ga12 1 0.77570966 0.44570931 0.90320048 1.0
Ga Ga13 1 0.87962901 0.32596082 0.06913301 1.0
Ga Ga14 1 0.08855975 0.31038884 0.38103522 1.0
Ga Ga15 1 0.51454711 0.96172237 0.81574213 1.0
Ga Ga16 1 0.89274359 0.11479688 0.49202922 1.0
Ga Ga17 1 0.54811687 0.61616953 0.03474264 1.0
Ga Ga18 1 0.61569361 0.54595305 0.39946368 1.0
Ga Ga19 1 0.83955621 0.00235365 0.65791911 1.0
Ga Ga20 1 0.02165744 0.71822846 0.31506538 1.0
Ga Ga21 1 0.56230755 0.70442552 0.27287914 1.0
Ga Ga22 1 0.93642886 0.34882581 0.62544323 1.0
Ga Ga23 1 0.58460359 0.15150823 0.95893464 1.0
Ga Ga24 1 0.42185573 0.25308148 0.28663177 1.0
Ga Ga25 1 0.54690539 0.88382687 0.06753603 1.0
Ga Ga26 1 0.14396056 0.47229844 0.21255593 1.0
Ga Ga27 1 0.88783069 0.55347040 0.46376150 1.0
Ga Ga28 1 0.37641537 0.86233401 0.56854246 1.0
Ga Ga29 1 0.83312352 0.97573184 0.98475333 1.0
Ga Ga30 1 0.94937602 0.58746308 0.77886756 1.0
Ga Ga31 1 0.68203871 0.30930453 0.61887855 1.0
Ga Ga32 1 0.99124031 0.16735175 0.73138501 1.0
Ga Ga33 1 0.15163582 0.51580239 0.48983075 1.0
Ga Ga34 1 0.40079272 0.06041376 0.06156309 1.0
Ga Ga35 1 0.98644737 0.17743571 0.95694978 1.0
Ga Ga36 1 0.65244884 0.89178791 0.63115831 1.0
Ga Ga37 1 0.67311779 0.68475585 0.85726060 1.0
Ga Ga38 1 0.30682395 0.63174736 0.60556206 1.0
Ga Ga39 1 0.80866823 0.55819415 0.18644996 1.0
Ga Ga40 1 0.82092868 0.34616371 0.35800476 1.0
Ga Ga41 1 0.79142008 0.76261253 0.10837821 1.0
Ga Ga42 1 0.02176090 0.90811374 0.75370846 1.0
Ga Ga43 1 0.42653791 0.28162268 0.73463157 1.0
Ga Ga44 1 0.34359130 0.87908198 0.29605828 1.0
Ga Ga45 1 0.24841267 0.60313290 0.91900091 1.0
Ga Ga46 1 0.07133475 0.92307757 0.29947685 1.0
Ga Ga47 1 0.54785089 0.70484974 0.55416766 1.0
Ga Ga48 1 0.74565881 0.56131213 0.63433724 1.0
Ga Ga49 1 0.96379670 0.77633524 0.90373781 1.0
N N50 1 0.26969250 0.12583757 0.52432479 1.0
N N51 1 0.57832572 0.21348310 0.80708479 1.0
N N52 1 0.60395052 0.10143619 0.26339420 1.0
N N53 1 0.96096335 0.05094874 0.35095618 1.0
N N54 1 0.95349382 0.69560727 0.47076348 1.0
N N55 1 0.06903310 0.62880879 0.90944428 1.0
N N56 1 0.78586377 0.49985482 0.33854891 1.0
N N57 1 0.35763256 0.61336359 0.77766349 1.0
N N58 1 0.69668385 0.94072124 0.40265343 1.0
N N59 1 0.24920421 0.77364408 0.00378507 1.0
N N60 1 0.60363094 0.64228100 0.70592461 1.0
N N61 1 0.53292248 0.75642089 0.94582601 1.0
N N62 1 0.24004281 0.36780026 0.44994286 1.0
N N63 1 0.84118292 0.45719459 0.74190090 1.0
N N64 1 0.13626232 0.38926456 0.78664734 1.0
N N65 1 0.34672148 0.33505841 0.45931917 1.0
N N66 1 0.74215679 0.08904678 0.89317960 1.0
N N67 1 0.51192634 0.08322856 0.55502085 1.0
N N68 1 0.00533907 0.42965144 0.49601053 1.0
N N69 1 0.67525912 0.65686157 0.14387434 1.0
N N70 1 0.39212301 0.53753119 0.20110014 1.0
N N71 1 0.35318044 0.45509703 0.19761250 1.0
N N72 1 0.38934122 0.36998832 0.93839058 1.0
N N73 1 0.92446147 0.67552259 0.17668543 1.0
N N74 1 0.16880307 0.90050002 0.50544951 1.0
N N75 1 0.24652178 0.03232901 0.97136684 1.0
N N76 1 0.62274673 0.52887439 0.90480764 1.0
N N77 1 0.48738203 0.83141373 0.21454493 1.0
N N78 1 0.09856157 0.94247488 0.56794007 1.0
N N79 1 0.60572184 0.36208492 0.22100460 1.0
N N80 1 0.54602451 0.14873561 0.50333557 1.0
N N81 1 0.95676098 0.05525050 0.05716296 1.0
N N82 1 0.72886143 0.86762493 0.34634034 1.0
N N83 1 0.86059002 0.27026910 0.21853233 1.0
N N84 1 0.33658182 0.17511674 0.17412944 1.0
N N85 1 0.14869082 0.59123820 0.33565149 1.0
N N86 1 0.22493636 0.80607928 0.09704762 1.0
N N87 1 0.60218303 0.38053736 0.12534591 1.0
N N88 1 0.67605638 0.19320590 0.74411760 1.0
N N89 1 0.87717904 0.47757626 0.04657044 1.0
N N90 1 0.72434219 0.89635812 0.06374142 1.0
N N91 1 0.17293720 0.15635073 0.53809531 1.0
N N92 1 0.67922718 0.10509737 0.19890376 1.0
N N93 1 0.21257023 0.41226646 0.73186556 1.0
N N94 1 0.80806178 0.27692201 0.50605733 1.0
N N95 1 0.53209683 0.39122419 0.65656580 1.0
N N96 1 0.37038436 0.88565528 0.75271915 1.0
N N97 1 0.76361883 0.12328657 0.78718759 1.0
N N98 1 0.31293676 0.34787648 0.99358603 1.0
N N99 1 0.83532519 0.69006028 0.87006171 1.0