GaN
传统材料 TRAMP-ID: mp-1244984 · 空间群: P1 (#1)
基础信息
化学式
GaN
MP-ID
mp-1244984
元素数
2
位点数
100
密度
3.0865
g/cm³
体积
2,252.33
ų
晶胞参数 a
13.0550
Å
晶胞参数 b
13.3587
Å
晶胞参数 c
13.3005
Å
α 角
79.03
°
β 角
83.87
°
γ 角
83.11
°
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
0.07162
eV/atom
能量/原子
-10.21414
eV/atom
凸包距离
0.7417
eV/atom
未修正能量
-5.4169
eV/atom
体积/原子
22.52
ų
c/a 比
1.0188
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-1244984
参考引用
The crystal structure and related material properties of GaN were obtained from the Materials Project database (MP-ID: mp-1244984, 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 13.05497689
_cell_length_b 13.35866475
_cell_length_c 13.30047825
_cell_angle_alpha 79.02945107
_cell_angle_beta 83.86757256
_cell_angle_gamma 83.11349080
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaN
_chemical_formula_sum 'Ga50 N50'
_cell_volume 2252.33238996
_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 0.98107639 0.45069477 0.32379482 1.0
Ga Ga1 1 0.14519643 0.68032679 0.56263777 1.0
Ga Ga2 1 0.47673579 0.54768314 0.23789004 1.0
Ga Ga3 1 0.13856632 0.46381375 0.92762028 1.0
Ga Ga4 1 0.71416053 0.19837358 0.35162202 1.0
Ga Ga5 1 0.39932254 0.60994334 0.03752301 1.0
Ga Ga6 1 0.07652323 0.08573226 0.51249004 1.0
Ga Ga7 1 0.32910508 0.57894347 0.59004779 1.0
Ga Ga8 1 0.06489737 0.27723091 0.42682475 1.0
Ga Ga9 1 0.81020219 0.54226910 0.79854414 1.0
Ga Ga10 1 0.33792434 0.45918910 0.18131144 1.0
Ga Ga11 1 0.37460208 0.91300003 0.79084595 1.0
Ga Ga12 1 0.77222506 0.57347620 0.98416782 1.0
Ga Ga13 1 0.17479903 0.87319627 0.57164278 1.0
Ga Ga14 1 0.16901990 0.20578503 0.61758866 1.0
Ga Ga15 1 0.89406847 0.97338026 0.62724807 1.0
Ga Ga16 1 0.02047941 0.56977621 0.75955296 1.0
Ga Ga17 1 0.63864147 0.95728327 0.64833552 1.0
Ga Ga18 1 0.20340020 0.00663924 0.69149177 1.0
Ga Ga19 1 0.38443561 0.78430483 0.13484711 1.0
Ga Ga20 1 0.81975883 0.58969374 0.16458584 1.0
Ga Ga21 1 0.60378091 0.61019638 0.88157875 1.0
Ga Ga22 1 0.66222311 0.82290507 0.82872834 1.0
Ga Ga23 1 0.27037733 0.65364010 0.25418940 1.0
Ga Ga24 1 0.85602457 0.81223752 0.52554607 1.0
Ga Ga25 1 0.00845138 0.39410253 0.11556726 1.0
Ga Ga26 1 0.88345449 0.63070628 0.34670778 1.0
Ga Ga27 1 0.61489488 0.02795812 0.44726087 1.0
Ga Ga28 1 0.97382364 0.21711462 0.23332509 1.0
Ga Ga29 1 0.08241282 0.93854994 0.39565851 1.0
Ga Ga30 1 0.19850626 0.34066796 0.26524827 1.0
Ga Ga31 1 0.16666786 0.40474701 0.50783058 1.0
Ga Ga32 1 0.19599891 0.46300403 0.68974648 1.0
Ga Ga33 1 0.90434620 0.72409362 0.84473587 1.0
Ga Ga34 1 0.99321978 0.77010201 0.66322128 1.0
Ga Ga35 1 0.10388038 0.73309494 0.36946763 1.0
Ga Ga36 1 0.98923321 0.74539246 0.14067879 1.0
Ga Ga37 1 0.87239685 0.85099705 0.31893148 1.0
Ga Ga38 1 0.61398121 0.63142068 0.10820662 1.0
Ga Ga39 1 0.57422364 0.68509361 0.30550940 1.0
Ga Ga40 1 0.83285908 0.02211100 0.42080342 1.0
Ga Ga41 1 0.98179410 0.01187237 0.23008651 1.0
Ga Ga42 1 0.58986152 0.83693330 0.08294722 1.0
Ga Ga43 1 0.48495095 0.78951203 0.94227818 1.0
Ga Ga44 1 0.14789694 0.57474640 0.13069434 1.0
Ga Ga45 1 0.02617762 0.93881846 0.75302962 1.0
Ga Ga46 1 0.16064923 0.13728376 0.30084093 1.0
Ga Ga47 1 0.39529865 0.63184864 0.40204315 1.0
Ga Ga48 1 0.74111127 0.77262787 0.22164657 1.0
Ga Ga49 1 0.97693983 0.59396871 0.99823720 1.0
N N50 1 0.49196671 0.25564113 0.67083535 1.0
N N51 1 0.96594714 0.00742575 0.48418853 1.0
N N52 1 0.63505625 0.12742554 0.18351501 1.0
N N53 1 0.17627146 0.92927482 0.11523917 1.0
N N54 1 0.84643649 0.28221855 0.55468835 1.0
N N55 1 0.35712960 0.12368196 0.49502357 1.0
N N56 1 0.58799310 0.35688170 0.12436704 1.0
N N57 1 0.41952320 0.33785376 0.45432769 1.0
N N58 1 0.07029395 0.17119287 0.95137116 1.0
N N59 1 0.96397629 0.45928299 0.57520384 1.0
N N60 1 0.37362008 0.11447120 0.41283683 1.0
N N61 1 0.42404605 0.22963460 0.72303193 1.0
N N62 1 0.65137161 0.41312670 0.47951690 1.0
N N63 1 0.64212926 0.04180390 0.19781572 1.0
N N64 1 0.80240694 0.21825314 0.54553920 1.0
N N65 1 0.41748140 0.63754345 0.68494975 1.0
N N66 1 0.26750799 0.92285096 0.10421572 1.0
N N67 1 0.70713295 0.19996801 0.77679872 1.0
N N68 1 0.21035076 0.69959112 0.86902071 1.0
N N69 1 0.82465098 0.27062068 0.99361715 1.0
N N70 1 0.47486264 0.33715611 0.38425088 1.0
N N71 1 0.60371751 0.37126393 0.03902880 1.0
N N72 1 0.43392672 0.81253660 0.68322676 1.0
N N73 1 0.68102153 0.47858900 0.42341834 1.0
N N74 1 0.09083853 0.45023520 0.20963392 1.0
N N75 1 0.82449328 0.27402159 0.26480076 1.0
N N76 1 0.83022738 0.94405491 0.91762670 1.0
N N77 1 0.79459625 0.37234882 0.24505504 1.0
N N78 1 0.86367068 0.43631480 0.21183962 1.0
N N79 1 0.67145356 0.69138023 0.56731513 1.0
N N80 1 0.65840443 0.61050131 0.60188548 1.0
N N81 1 0.54826631 0.10927537 0.95032514 1.0
N N82 1 0.02880476 0.10365257 0.94894777 1.0
N N83 1 0.29844732 0.14199143 0.96438445 1.0
N N84 1 0.99656420 0.24992859 0.73698146 1.0
N N85 1 0.82362403 0.95951272 0.99778081 1.0
N N86 1 0.92338314 0.29197190 0.76545379 1.0
N N87 1 0.43439122 0.94630180 0.27030264 1.0
N N88 1 0.08386285 0.93512390 0.12373656 1.0
N N89 1 0.29010732 0.20141421 0.01394147 1.0
N N90 1 0.20847992 0.77945676 0.88385054 1.0
N N91 1 0.89709293 0.52051693 0.56691207 1.0
N N92 1 0.78789370 0.19884249 0.99750706 1.0
N N93 1 0.75902189 0.70350745 0.86430150 1.0
N N94 1 0.52742787 0.18388570 0.97672616 1.0
N N95 1 0.77280190 0.94323216 0.56301334 1.0
N N96 1 0.70960594 0.12247053 0.75656929 1.0
N N97 1 0.45628937 0.91292188 0.34960888 1.0
N N98 1 0.98427505 0.73366234 0.29477885 1.0
N N99 1 0.42387174 0.72560020 0.68373030 1.0