GaN
传统材料 TRAMP-ID: mp-1245188 · 空间群: P1 (#1)
基础信息
化学式
GaN
MP-ID
mp-1245188
元素数
2
位点数
100
密度
4.4851
g/cm³
体积
1,549.98
ų
晶胞参数 a
11.7707
Å
晶胞参数 b
11.0537
Å
晶胞参数 c
12.0556
Å
α 角
92.33
°
β 角
92.95
°
γ 角
97.85
°
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
0.01566
eV/atom
能量/原子
-10.27010
eV/atom
凸包距离
0.6857
eV/atom
未修正能量
-5.4729
eV/atom
体积/原子
15.50
ų
c/a 比
1.0242
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-1245188
参考引用
The crystal structure and related material properties of GaN were obtained from the Materials Project database (MP-ID: mp-1245188, 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 11.77069375
_cell_length_b 11.05365775
_cell_length_c 12.05557354
_cell_angle_alpha 92.33488026
_cell_angle_beta 92.94501163
_cell_angle_gamma 97.84997323
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaN
_chemical_formula_sum 'Ga50 N50'
_cell_volume 1549.98137484
_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 0.08037643 0.09110635 0.45754667 1.0
Ga Ga1 1 0.06531294 0.59061346 0.29633324 1.0
Ga Ga2 1 0.75298110 0.87756537 0.07791020 1.0
Ga Ga3 1 0.07271638 0.85000514 0.79004451 1.0
Ga Ga4 1 0.19324765 0.19440499 0.19913751 1.0
Ga Ga5 1 0.46310187 0.95713851 0.79269393 1.0
Ga Ga6 1 0.52483670 0.68527439 0.67511554 1.0
Ga Ga7 1 0.96553749 0.25691047 0.30304210 1.0
Ga Ga8 1 0.29079269 0.05937510 0.51328864 1.0
Ga Ga9 1 0.54580769 0.98451583 0.25532563 1.0
Ga Ga10 1 0.13087153 0.79319089 0.47541655 1.0
Ga Ga11 1 0.29624950 0.96658763 0.06656819 1.0
Ga Ga12 1 0.48417032 0.21793336 0.17879061 1.0
Ga Ga13 1 0.75008898 0.39056863 0.16959741 1.0
Ga Ga14 1 0.10175166 0.43882928 0.47697200 1.0
Ga Ga15 1 0.57648061 0.05138865 0.99634004 1.0
Ga Ga16 1 0.07122014 0.04626259 0.67686301 1.0
Ga Ga17 1 0.33840942 0.60363884 0.86750508 1.0
Ga Ga18 1 0.92623136 0.85526044 0.60068318 1.0
Ga Ga19 1 0.16484943 0.53084161 0.12664439 1.0
Ga Ga20 1 0.77327287 0.05401559 0.45757064 1.0
Ga Ga21 1 0.53980492 0.18469095 0.77657134 1.0
Ga Ga22 1 0.93329683 0.58455099 0.47084386 1.0
Ga Ga23 1 0.82534389 0.18649122 0.98437797 1.0
Ga Ga24 1 0.40970835 0.17219686 0.37393038 1.0
Ga Ga25 1 0.30131435 0.83341558 0.88481376 1.0
Ga Ga26 1 0.86882060 0.67567873 0.07086803 1.0
Ga Ga27 1 0.30852591 0.44575566 0.27481544 1.0
Ga Ga28 1 0.53404759 0.80230303 0.10497950 1.0
Ga Ga29 1 0.75424362 0.10379731 0.24024843 1.0
Ga Ga30 1 0.89128473 0.44608385 0.66974613 1.0
Ga Ga31 1 0.93854539 0.19421205 0.58060378 1.0
Ga Ga32 1 0.50326754 0.94037558 0.53900711 1.0
Ga Ga33 1 0.71487115 0.59593901 0.63438949 1.0
Ga Ga34 1 0.23300902 0.88130613 0.25308773 1.0
Ga Ga35 1 0.16044401 0.58099670 0.72815082 1.0
Ga Ga36 1 0.55215422 0.44745429 0.76768536 1.0
Ga Ga37 1 0.70340617 0.89849002 0.68579519 1.0
Ga Ga38 1 0.86589435 0.72810333 0.81806608 1.0
Ga Ga39 1 0.95443883 0.83004568 0.32268513 1.0
Ga Ga40 1 0.74077473 0.33076236 0.44717638 1.0
Ga Ga41 1 0.98592800 0.37210699 0.07407088 1.0
Ga Ga42 1 0.00123030 0.98806037 0.14995796 1.0
Ga Ga43 1 0.68708380 0.20818662 0.62464507 1.0
Ga Ga44 1 0.59831473 0.74434936 0.90629929 1.0
Ga Ga45 1 0.29277399 0.81475512 0.61400325 1.0
Ga Ga46 1 0.31881400 0.72624525 0.10555852 1.0
Ga Ga47 1 0.42955122 0.72278370 0.39207269 1.0
Ga Ga48 1 0.61918954 0.29292053 0.95454091 1.0
Ga Ga49 1 0.76325701 0.46977533 0.91229327 1.0
N N50 1 0.57605225 0.40884456 0.39715216 1.0
N N51 1 0.30735061 0.15531869 0.85477820 1.0
N N52 1 0.34186761 0.97320556 0.36453895 1.0
N N53 1 0.66370034 0.00705691 0.57346099 1.0
N N54 1 0.95727484 0.76247534 0.47306834 1.0
N N55 1 0.79716635 0.76975838 0.66975515 1.0
N N56 1 0.84954459 0.27339301 0.67672290 1.0
N N57 1 0.44097431 0.76134723 0.56032462 1.0
N N58 1 0.92398272 0.07382780 0.26507314 1.0
N N59 1 0.40785127 0.37190351 0.00427295 1.0
N N60 1 0.60548107 0.31357986 0.11176070 1.0
N N61 1 0.49382347 0.60095882 0.82112169 1.0
N N62 1 0.30223904 0.51797869 0.50909368 1.0
N N63 1 0.79890760 0.49599808 0.53075907 1.0
N N64 1 0.22143709 0.29732154 0.66172083 1.0
N N65 1 0.83246144 0.01585501 0.77002358 1.0
N N66 1 0.07704864 0.29600511 0.19436547 1.0
N N67 1 0.65716374 0.76352739 0.39216694 1.0
N N68 1 0.37640957 0.98277022 0.62651131 1.0
N N69 1 0.77344247 0.74969711 0.95144910 1.0
N N70 1 0.01132318 0.65785034 0.96228207 1.0
N N71 1 0.07503253 0.59004450 0.94431003 1.0
N N72 1 0.28932156 0.14721141 0.94496205 1.0
N N73 1 0.11005339 0.77997112 0.31557499 1.0
N N74 1 0.62461760 0.54924510 0.21339388 1.0
N N75 1 0.19936185 0.76348081 0.74561152 1.0
N N76 1 0.04267895 0.51654824 0.61489442 1.0
N N77 1 0.45710023 0.04712335 0.11413533 1.0
N N78 1 0.53569327 0.57614128 0.20203911 1.0
N N79 1 0.04285243 0.34834881 0.86551753 1.0
N N80 1 0.72756661 0.71817361 0.35569834 1.0
N N81 1 0.03182563 0.26230666 0.45623131 1.0
N N82 1 0.95049320 0.00324780 0.35990544 1.0
N N83 1 0.34318711 0.52911801 0.59748490 1.0
N N84 1 0.16900309 0.01893471 0.16645650 1.0
N N85 1 0.89684389 0.82809993 0.16172880 1.0
N N86 1 0.37799076 0.46471527 0.00720814 1.0
N N87 1 0.12628433 0.31106728 0.85921025 1.0
N N88 1 0.99093921 0.06755027 0.99456006 1.0
N N89 1 0.83866305 0.50063649 0.07095701 1.0
N N90 1 0.80413251 0.29817646 0.29025551 1.0
N N91 1 0.50841271 0.45915149 0.43470067 1.0
N N92 1 0.45081569 0.92673916 0.37910472 1.0
N N93 1 0.31242750 0.28287960 0.64903088 1.0
N N94 1 0.88582053 0.10085194 0.81354544 1.0
N N95 1 0.74103473 0.05474200 0.07304416 1.0
N N96 1 0.57991864 0.84131639 0.77138978 1.0
N N97 1 0.06006009 0.06057620 0.93047002 1.0
N N98 1 0.34425428 0.27425408 0.23928571 1.0
N N99 1 0.82392690 0.54856411 0.78206282 1.0