GaN
传统材料 TRAMP-ID: mp-1245075 · 空间群: P1 (#1)
基础信息
化学式
GaN
MP-ID
mp-1245075
元素数
2
位点数
100
密度
4.8413
g/cm³
体积
1,435.93
ų
晶胞参数 a
11.3937
Å
晶胞参数 b
10.8323
Å
晶胞参数 c
11.6613
Å
α 角
86.55
°
β 角
91.72
°
γ 角
90.50
°
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
0.06405
eV/atom
能量/原子
-10.22172
eV/atom
凸包距离
0.7341
eV/atom
未修正能量
-5.4245
eV/atom
体积/原子
14.36
ų
c/a 比
1.0235
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-1245075
参考引用
The crystal structure and related material properties of GaN were obtained from the Materials Project database (MP-ID: mp-1245075, 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 11.39369178
_cell_length_b 10.83226973
_cell_length_c 11.66126335
_cell_angle_alpha 86.54573846
_cell_angle_beta 91.72013784
_cell_angle_gamma 90.50367573
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaN
_chemical_formula_sum 'Ga50 N50'
_cell_volume 1435.93048046
_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 0.35636215 0.52529021 0.26078557 1.0
Ga Ga1 1 0.16957198 0.39915004 0.42545951 1.0
Ga Ga2 1 0.81418549 0.87991915 0.04443006 1.0
Ga Ga3 1 0.12367538 0.62162367 0.88241743 1.0
Ga Ga4 1 0.21480866 0.24499827 0.18605747 1.0
Ga Ga5 1 0.41029752 0.14233650 0.71295475 1.0
Ga Ga6 1 0.64128948 0.92607592 0.70597227 1.0
Ga Ga7 1 0.91000933 0.32897097 0.42131440 1.0
Ga Ga8 1 0.43784560 0.24729324 0.49561776 1.0
Ga Ga9 1 0.65547330 0.99190063 0.17993286 1.0
Ga Ga10 1 0.12553384 0.69971685 0.37586239 1.0
Ga Ga11 1 0.15478974 0.98998913 0.29123198 1.0
Ga Ga12 1 0.49674782 0.30080616 0.24989231 1.0
Ga Ga13 1 0.66853303 0.49413463 0.32634886 1.0
Ga Ga14 1 0.03510718 0.36779873 0.71090072 1.0
Ga Ga15 1 0.63191222 0.11490637 0.91382089 1.0
Ga Ga16 1 0.18580067 0.16497485 0.56020938 1.0
Ga Ga17 1 0.33504616 0.32932561 0.83893216 1.0
Ga Ga18 1 0.05614560 0.72441207 0.62860230 1.0
Ga Ga19 1 0.34449415 0.45719282 0.03405997 1.0
Ga Ga20 1 0.70761605 0.19313115 0.38122135 1.0
Ga Ga21 1 0.31566822 0.40518961 0.63362085 1.0
Ga Ga22 1 0.93481560 0.60123274 0.38710613 1.0
Ga Ga23 1 0.93763426 0.17601317 0.91603824 1.0
Ga Ga24 1 0.48499423 0.51860502 0.49565508 1.0
Ga Ga25 1 0.18314853 0.69120242 0.09291832 1.0
Ga Ga26 1 0.77609897 0.60000747 0.09507514 1.0
Ga Ga27 1 0.42219556 0.73280253 0.12351470 1.0
Ga Ga28 1 0.60697341 0.82381585 0.91243091 1.0
Ga Ga29 1 0.90861335 0.11362416 0.19033084 1.0
Ga Ga30 1 0.83680265 0.36112399 0.96378159 1.0
Ga Ga31 1 0.84320441 0.12609267 0.62706530 1.0
Ga Ga32 1 0.06837516 0.96230654 0.56960059 1.0
Ga Ga33 1 0.63791663 0.69426500 0.52835477 1.0
Ga Ga34 1 0.87845110 0.84260497 0.33914574 1.0
Ga Ga35 1 0.12995634 0.37575117 0.93787618 1.0
Ga Ga36 1 0.78339130 0.37590998 0.71240854 1.0
Ga Ga37 1 0.82431954 0.84479614 0.55377724 1.0
Ga Ga38 1 0.82686903 0.65192759 0.81439783 1.0
Ga Ga39 1 0.65878322 0.71937341 0.28114793 1.0
Ga Ga40 1 0.87241680 0.54774366 0.58774275 1.0
Ga Ga41 1 0.97948332 0.41587339 0.17625888 1.0
Ga Ga42 1 0.09806414 0.02165035 0.07877221 1.0
Ga Ga43 1 0.54611467 0.99091143 0.42722404 1.0
Ga Ga44 1 0.60529226 0.42908130 0.90862184 1.0
Ga Ga45 1 0.26532410 0.64363817 0.62843325 1.0
Ga Ga46 1 0.36610771 0.64401704 0.87268313 1.0
Ga Ga47 1 0.36637190 0.78901290 0.37700891 1.0
Ga Ga48 1 0.62900009 0.22737133 0.63590965 1.0
Ga Ga49 1 0.68093004 0.29293822 0.13879462 1.0
N N50 1 0.50449326 0.66695009 0.73424585 1.0
N N51 1 0.27689673 0.90248957 0.86479113 1.0
N N52 1 0.52154668 0.93992779 0.27219522 1.0
N N53 1 0.80402627 0.96333411 0.66240414 1.0
N N54 1 0.60733310 0.87066167 0.54082095 1.0
N N55 1 0.77847911 0.68470431 0.64040782 1.0
N N56 1 0.91029162 0.22866602 0.74340895 1.0
N N57 1 0.21569783 0.82989633 0.31475472 1.0
N N58 1 0.25394048 0.21960551 0.41000141 1.0
N N59 1 0.41076930 0.11004075 0.03740699 1.0
N N60 1 0.74531257 0.14106523 0.22236383 1.0
N N61 1 0.76297170 0.47884646 0.84867874 1.0
N N62 1 0.25340924 0.56311042 0.39241136 1.0
N N63 1 0.01967788 0.43052782 0.34338422 1.0
N N64 1 0.14018373 0.15472926 0.82986172 1.0
N N65 1 0.89331737 0.14784479 0.45937084 1.0
N N66 1 0.97690655 0.00892921 0.32767648 1.0
N N67 1 0.39734308 0.99362437 0.54569140 1.0
N N68 1 0.49919575 0.45633692 0.34203588 1.0
N N69 1 0.77015792 0.72696497 0.96215403 1.0
N N70 1 0.94014495 0.66761906 0.16192653 1.0
N N71 1 0.02481235 0.59898241 0.14459820 1.0
N N72 1 0.21079318 0.90421732 0.93488803 1.0
N N73 1 0.45607084 0.75883930 0.96315333 1.0
N N74 1 0.50799068 0.56604272 0.08910737 1.0
N N75 1 0.44047071 0.45133004 0.89438938 1.0
N N76 1 0.99796665 0.65301922 0.77342069 1.0
N N77 1 0.65766092 0.96941342 0.00985820 1.0
N N78 1 0.60348854 0.53447227 0.06097392 1.0
N N79 1 0.03745344 0.24836697 0.15794848 1.0
N N80 1 0.33104501 0.91453144 0.52136627 1.0
N N81 1 0.15417164 0.34006253 0.58800949 1.0
N N82 1 0.24708934 0.14082240 0.31965392 1.0
N N83 1 0.34093376 0.62890002 0.46675268 1.0
N N84 1 0.53405787 0.17082897 0.38261471 1.0
N N85 1 0.76200624 0.84816752 0.21206020 1.0
N N86 1 0.37309579 0.02816331 0.08688686 1.0
N N87 1 0.10594573 0.21904711 0.05054502 1.0
N N88 1 0.00180253 0.94689177 0.82804340 1.0
N N89 1 0.81828836 0.42235344 0.11701639 1.0
N N90 1 0.75209936 0.36151192 0.39616241 1.0
N N91 1 0.55275190 0.57886387 0.71424647 1.0
N N92 1 0.50012573 0.80787035 0.26710549 1.0
N N93 1 0.18330220 0.09397034 0.76679347 1.0
N N94 1 0.96830796 0.05292113 0.43887573 1.0
N N95 1 0.92740106 0.02442566 0.04377543 1.0
N N96 1 0.57595106 0.09679153 0.75788445 1.0
N N97 1 0.92321152 0.88440369 0.82952479 1.0
N N98 1 0.34057429 0.36162858 0.18245265 1.0
N N99 1 0.66751638 0.27025589 0.97125374 1.0