GaN
传统材料 TRAMP-ID: mp-1245233 · 空间群: P1 (#1)
基础信息
化学式
GaN
MP-ID
mp-1245233
元素数
2
位点数
100
密度
4.2253
g/cm³
体积
1,645.27
ų
晶胞参数 a
12.1024
Å
晶胞参数 b
11.4406
Å
晶胞参数 c
12.0918
Å
α 角
88.42
°
β 角
92.77
°
γ 角
79.91
°
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
-0.02120
eV/atom
能量/原子
-10.30696
eV/atom
凸包距离
0.6489
eV/atom
未修正能量
-5.5098
eV/atom
体积/原子
16.45
ų
c/a 比
0.9991
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-1245233
参考引用
The crystal structure and related material properties of GaN were obtained from the Materials Project database (MP-ID: mp-1245233, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.10239651
_cell_length_b 11.44056583
_cell_length_c 12.09179318
_cell_angle_alpha 88.41682054
_cell_angle_beta 92.76564958
_cell_angle_gamma 79.90631554
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaN
_chemical_formula_sum 'Ga50 N50'
_cell_volume 1645.26748238
_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 0.82886778 0.72000406 0.58865304 1.0
Ga Ga1 1 0.23157820 0.31095701 0.37772291 1.0
Ga Ga2 1 0.87296862 0.27969364 0.83760937 1.0
Ga Ga3 1 0.63337117 0.70730224 0.40807890 1.0
Ga Ga4 1 0.40411510 0.18295016 0.30212525 1.0
Ga Ga5 1 0.57599675 0.69354500 0.66822359 1.0
Ga Ga6 1 0.65892824 0.88877873 0.84321171 1.0
Ga Ga7 1 0.22524017 0.57440564 0.37696847 1.0
Ga Ga8 1 0.49579868 0.33573796 0.17906029 1.0
Ga Ga9 1 0.95177783 0.69812307 0.03857544 1.0
Ga Ga10 1 0.97282268 0.81621045 0.80101152 1.0
Ga Ga11 1 0.09017200 0.87319800 0.05957186 1.0
Ga Ga12 1 0.68261231 0.53891744 0.82429613 1.0
Ga Ga13 1 0.68442085 0.28678294 0.96036338 1.0
Ga Ga14 1 0.04403712 0.22086576 0.52812699 1.0
Ga Ga15 1 0.52331916 0.72414606 0.91740251 1.0
Ga Ga16 1 0.73013870 0.13211775 0.29657145 1.0
Ga Ga17 1 0.59214608 0.52236995 0.09853837 1.0
Ga Ga18 1 0.77993176 0.60567343 0.28042246 1.0
Ga Ga19 1 0.03320526 0.10767320 0.79772116 1.0
Ga Ga20 1 0.98209178 0.08042055 0.32312112 1.0
Ga Ga21 1 0.35789738 0.60830639 0.04554174 1.0
Ga Ga22 1 0.01989644 0.36674688 0.32213929 1.0
Ga Ga23 1 0.44897090 0.59022806 0.32302816 1.0
Ga Ga24 1 0.31153682 0.62986318 0.59567177 1.0
Ga Ga25 1 0.56379976 0.01608677 0.38375783 1.0
Ga Ga26 1 0.20370058 0.03642955 0.16219944 1.0
Ga Ga27 1 0.07272667 0.58537652 0.22061633 1.0
Ga Ga28 1 0.09946510 0.76079044 0.60077421 1.0
Ga Ga29 1 0.79303434 0.02862605 0.83890888 1.0
Ga Ga30 1 0.01560751 0.40808880 0.99096842 1.0
Ga Ga31 1 0.38527601 0.80972804 0.43807082 1.0
Ga Ga32 1 0.15045024 0.57174700 0.73447755 1.0
Ga Ga33 1 0.15807766 0.44148553 0.56747619 1.0
Ga Ga34 1 0.46435206 0.88994134 0.21563176 1.0
Ga Ga35 1 0.08946873 0.13300855 0.00095264 1.0
Ga Ga36 1 0.90528308 0.86077218 0.44789380 1.0
Ga Ga37 1 0.66046578 0.80881124 0.13731824 1.0
Ga Ga38 1 0.39978998 0.89813463 0.67504585 1.0
Ga Ga39 1 0.12194267 0.81720788 0.31347206 1.0
Ga Ga40 1 0.90971642 0.08966271 0.06936405 1.0
Ga Ga41 1 0.86088057 0.86479904 0.22918175 1.0
Ga Ga42 1 0.25057373 0.09070272 0.58833532 1.0
Ga Ga43 1 0.92478948 0.56743678 0.80987420 1.0
Ga Ga44 1 0.30164143 0.78795073 0.15714610 1.0
Ga Ga45 1 0.16119881 0.60512740 0.94649769 1.0
Ga Ga46 1 0.99269628 0.97101015 0.60912659 1.0
Ga Ga47 1 0.26761664 0.00843138 0.39069900 1.0
Ga Ga48 1 0.97958819 0.59855404 0.45931889 1.0
Ga Ga49 1 0.76806377 0.64957700 0.98818558 1.0
N N50 1 0.51299223 0.28926399 0.51163156 1.0
N N51 1 0.96097233 0.37227573 0.60538131 1.0
N N52 1 0.71761296 0.41704147 0.44638156 1.0
N N53 1 0.08451927 0.09538284 0.64133411 1.0
N N54 1 0.07142566 0.73651010 0.44144359 1.0
N N55 1 0.05296459 0.76683192 0.93990492 1.0
N N56 1 0.06428506 0.54482834 0.06225930 1.0
N N57 1 0.86500247 0.72502004 0.74723205 1.0
N N58 1 0.69779390 0.95638738 0.61309670 1.0
N N59 1 0.42718948 0.43495140 0.84940881 1.0
N N60 1 0.94046083 0.53711393 0.30536213 1.0
N N61 1 0.65074239 0.79825117 0.97523500 1.0
N N62 1 0.27655154 0.25924677 0.79176461 1.0
N N63 1 0.59744514 0.35953084 0.06693197 1.0
N N64 1 0.41283578 0.98196416 0.96178198 1.0
N N65 1 0.18636388 0.29700629 0.80323288 1.0
N N66 1 0.60083183 0.07584731 0.12313332 1.0
N N67 1 0.76224030 0.18324074 0.65736041 1.0
N N68 1 0.19455061 0.26947913 0.53392070 1.0
N N69 1 0.70096314 0.61788489 0.13487183 1.0
N N70 1 0.32917181 0.27768485 0.05829395 1.0
N N71 1 0.26274077 0.35452229 0.02750559 1.0
N N72 1 0.49702304 0.16117275 0.71900656 1.0
N N73 1 0.01875516 0.78013008 0.18420690 1.0
N N74 1 0.25605502 0.84237803 0.78453350 1.0
N N75 1 0.29033293 0.73316617 0.31843751 1.0
N N76 1 0.68046027 0.69928310 0.55956621 1.0
N N77 1 0.52293621 0.85521730 0.37606974 1.0
N N78 1 0.23617427 0.86720629 0.87186637 1.0
N N79 1 0.86374016 0.31871113 0.14676291 1.0
N N80 1 0.79461507 0.17233328 0.57200146 1.0
N N81 1 0.93378476 0.98557825 0.76744871 1.0
N N82 1 0.61972286 0.99646071 0.56028254 1.0
N N83 1 0.96543002 0.23085125 0.38876519 1.0
N N84 1 0.34629845 0.03886071 0.24635795 1.0
N N85 1 0.12797770 0.98907519 0.30228022 1.0
N N86 1 0.44776370 0.46606812 0.76546201 1.0
N N87 1 0.79653064 0.34260899 0.20848754 1.0
N N88 1 0.91108893 0.39582450 0.68377485 1.0
N N89 1 0.80016748 0.14960842 0.94517448 1.0
N N90 1 0.86356286 0.04635724 0.21563033 1.0
N N91 1 0.44452429 0.36096574 0.53640457 1.0
N N92 1 0.69410105 0.42736176 0.53418684 1.0
N N93 1 0.34980304 0.06279375 0.93565777 1.0
N N94 1 0.45114890 0.51887305 0.17489363 1.0
N N95 1 0.41624094 0.74165080 0.59220757 1.0
N N96 1 0.53220398 0.83047168 0.77162291 1.0
N N97 1 0.59302257 0.09094212 0.03046397 1.0
N N98 1 0.54865850 0.17866923 0.79369229 1.0
N N99 1 0.72970090 0.37545972 0.84411412 1.0