GaN
传统材料 TRAMP-ID: mp-1244866 · 空间群: P1 (#1)
基础信息
化学式
GaN
MP-ID
mp-1244866
元素数
2
位点数
100
密度
4.5029
g/cm³
体积
1,543.84
ų
晶胞参数 a
10.7227
Å
晶胞参数 b
11.3739
Å
晶胞参数 c
12.6828
Å
α 角
87.97
°
β 角
91.96
°
γ 角
92.20
°
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
-0.01163
eV/atom
能量/原子
-10.29740
eV/atom
凸包距离
0.6584
eV/atom
未修正能量
-5.5002
eV/atom
体积/原子
15.44
ų
c/a 比
1.1828
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-1244866
参考引用
The crystal structure and related material properties of GaN were obtained from the Materials Project database (MP-ID: mp-1244866, 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 10.72271763
_cell_length_b 11.37390667
_cell_length_c 12.68283556
_cell_angle_alpha 87.97467676
_cell_angle_beta 91.96468240
_cell_angle_gamma 92.19852469
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaN
_chemical_formula_sum 'Ga50 N50'
_cell_volume 1543.84429150
_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 0.78579233 0.82168929 0.43837194 1.0
Ga Ga1 1 0.29265824 0.29800892 0.40672599 1.0
Ga Ga2 1 0.04269014 0.34429160 0.82898996 1.0
Ga Ga3 1 0.64885734 0.52959733 0.30852544 1.0
Ga Ga4 1 0.44263177 0.29905516 0.20857859 1.0
Ga Ga5 1 0.73343453 0.71940579 0.65564273 1.0
Ga Ga6 1 0.72130293 0.78989572 0.86250661 1.0
Ga Ga7 1 0.97696608 0.68469620 0.44982592 1.0
Ga Ga8 1 0.62856678 0.20167440 0.13288368 1.0
Ga Ga9 1 0.06213816 0.47476644 0.99789783 1.0
Ga Ga10 1 0.89509564 0.72442497 0.01932764 1.0
Ga Ga11 1 0.07132834 0.96939947 0.09985646 1.0
Ga Ga12 1 0.52386980 0.54113046 0.60738554 1.0
Ga Ga13 1 0.79847648 0.22355099 0.91874374 1.0
Ga Ga14 1 0.09656727 0.49417556 0.40941742 1.0
Ga Ga15 1 0.39377921 0.68519603 0.72784433 1.0
Ga Ga16 1 0.74887352 0.08086184 0.31062506 1.0
Ga Ga17 1 0.75067536 0.45034389 0.06493454 1.0
Ga Ga18 1 0.93957761 0.56354558 0.18951600 1.0
Ga Ga19 1 0.95224148 0.97356859 0.88124700 1.0
Ga Ga20 1 0.95738254 0.97470182 0.51481297 1.0
Ga Ga21 1 0.32142702 0.53592421 0.07800990 1.0
Ga Ga22 1 0.88374454 0.35192141 0.29005812 1.0
Ga Ga23 1 0.39868718 0.67471423 0.24682452 1.0
Ga Ga24 1 0.20024270 0.61040868 0.59624008 1.0
Ga Ga25 1 0.45982496 0.14483126 0.37853063 1.0
Ga Ga26 1 0.18614833 0.10682732 0.29883440 1.0
Ga Ga27 1 0.34236631 0.58090340 0.42055638 1.0
Ga Ga28 1 0.95329384 0.76556604 0.71060890 1.0
Ga Ga29 1 0.84905270 0.16216641 0.67467994 1.0
Ga Ga30 1 0.16867451 0.38803126 0.17818725 1.0
Ga Ga31 1 0.47906389 0.75719355 0.49350824 1.0
Ga Ga32 1 0.17044790 0.89921519 0.93514205 1.0
Ga Ga33 1 0.20190564 0.68352814 0.85703529 1.0
Ga Ga34 1 0.50750597 0.91728208 0.34015369 1.0
Ga Ga35 1 0.18293717 0.14865440 0.94300804 1.0
Ga Ga36 1 0.68595408 0.00176965 0.55074028 1.0
Ga Ga37 1 0.55606378 0.56922862 0.07477150 1.0
Ga Ga38 1 0.19360555 0.84013640 0.52125382 1.0
Ga Ga39 1 0.95727659 0.83392086 0.27755772 1.0
Ga Ga40 1 0.75659183 0.97306458 0.03754936 1.0
Ga Ga41 1 0.66235919 0.80479689 0.18283789 1.0
Ga Ga42 1 0.04609045 0.17477569 0.43703400 1.0
Ga Ga43 1 0.13389153 0.38824179 0.62965107 1.0
Ga Ga44 1 0.36096817 0.96407996 0.14725999 1.0
Ga Ga45 1 0.15622815 0.74670194 0.09575300 1.0
Ga Ga46 1 0.84300314 0.30386508 0.51275933 1.0
Ga Ga47 1 0.22710835 0.86968105 0.32329800 1.0
Ga Ga48 1 0.78186094 0.54242905 0.47825179 1.0
Ga Ga49 1 0.83438369 0.43847530 0.69054443 1.0
N N50 1 0.49627028 0.41442420 0.31784354 1.0
N N51 1 0.02760835 0.61668371 0.78093735 1.0
N N52 1 0.55553783 0.32900582 0.55279665 1.0
N N53 1 0.13827066 0.33272008 0.48248987 1.0
N N54 1 0.06959549 0.72833517 0.58182065 1.0
N N55 1 0.18573836 0.61347055 0.00016057 1.0
N N56 1 0.03951503 0.44629332 0.26779689 1.0
N N57 1 0.70965924 0.54659860 0.62641247 1.0
N N58 1 0.44567156 0.00622315 0.60861781 1.0
N N59 1 0.58505959 0.45432364 0.83257786 1.0
N N60 1 0.78064953 0.46748772 0.22274097 1.0
N N61 1 0.57504317 0.65585642 0.21155827 1.0
N N62 1 0.55473810 0.02509500 0.81253312 1.0
N N63 1 0.73804400 0.80504586 0.04161424 1.0
N N64 1 0.41779183 0.84231457 0.96488819 1.0
N N65 1 0.48574269 0.06690747 0.86164249 1.0
N N66 1 0.62302664 0.03151748 0.11635803 1.0
N N67 1 0.93662556 0.01965888 0.72958378 1.0
N N68 1 0.26294074 0.26684509 0.24643658 1.0
N N69 1 0.90368695 0.54469119 0.03276043 1.0
N N70 1 0.35377247 0.30343718 0.93733118 1.0
N N71 1 0.32656518 0.39741682 0.91986687 1.0
N N72 1 0.40167174 0.25781009 0.70559222 1.0
N N73 1 0.98880415 0.72555940 0.16175064 1.0
N N74 1 0.22540035 0.07749075 0.74964369 1.0
N N75 1 0.29576830 0.80134979 0.19177240 1.0
N N76 1 0.64769717 0.81460840 0.54272491 1.0
N N77 1 0.60736036 0.04791468 0.40559992 1.0
N N78 1 0.16919884 0.10198320 0.67642482 1.0
N N79 1 0.99259116 0.16115284 0.08308755 1.0
N N80 1 0.96360334 0.93872771 0.66701939 1.0
N N81 1 0.90778275 0.80124618 0.87566970 1.0
N N82 1 0.36981350 0.04319650 0.55528147 1.0
N N83 1 0.87146923 0.21704359 0.38027424 1.0
N N84 1 0.34722951 0.01844156 0.29851539 1.0
N N85 1 0.08611176 0.96123695 0.25188629 1.0
N N86 1 0.59130709 0.35632956 0.83224998 1.0
N N87 1 0.98653624 0.21803236 0.15475681 1.0
N N88 1 0.98285166 0.51620475 0.77530941 1.0
N N89 1 0.81486982 0.06122921 0.92528143 1.0
N N90 1 0.77997906 0.88322649 0.28896057 1.0
N N91 1 0.41210351 0.43065617 0.38630882 1.0
N N92 1 0.63556455 0.29973486 0.50437591 1.0
N N93 1 0.24222923 0.02963451 0.04452943 1.0
N N94 1 0.72796678 0.28885856 0.03362077 1.0
N N95 1 0.33870343 0.76376135 0.59427657 1.0
N N96 1 0.47261489 0.76498338 0.94188015 1.0
N N97 1 0.54551145 0.94387220 0.15983331 1.0
N N98 1 0.34133641 0.33037116 0.67444786 1.0
N N99 1 0.86083784 0.29026746 0.78679750 1.0