GaN
传统材料 TRAMP-ID: mp-1245132 · 空间群: P1 (#1)
基础信息
化学式
GaN
MP-ID
mp-1245132
元素数
2
位点数
100
密度
4.6133
g/cm³
体积
1,506.92
ų
晶胞参数 a
11.5657
Å
晶胞参数 b
11.4876
Å
晶胞参数 c
11.3931
Å
α 角
87.82
°
β 角
91.61
°
γ 角
94.76
°
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
0.00820
eV/atom
能量/原子
-10.27756
eV/atom
凸包距离
0.6783
eV/atom
未修正能量
-5.4804
eV/atom
体积/原子
15.07
ų
c/a 比
0.9851
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-1245132
参考引用
The crystal structure and related material properties of GaN were obtained from the Materials Project database (MP-ID: mp-1245132, 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 11.56571797
_cell_length_b 11.48762959
_cell_length_c 11.39309327
_cell_angle_alpha 87.82118427
_cell_angle_beta 91.61107901
_cell_angle_gamma 94.76421240
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaN
_chemical_formula_sum 'Ga50 N50'
_cell_volume 1506.92290710
_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 0.11689997 0.17465097 0.40136089 1.0
Ga Ga1 1 0.09354000 0.52707554 0.29541298 1.0
Ga Ga2 1 0.86360113 0.89915427 0.07204815 1.0
Ga Ga3 1 0.97691461 0.74040832 0.92807894 1.0
Ga Ga4 1 0.23413304 0.33301628 0.19750942 1.0
Ga Ga5 1 0.52301665 0.02864769 0.82450678 1.0
Ga Ga6 1 0.54339082 0.74186287 0.72468930 1.0
Ga Ga7 1 0.92970470 0.31598175 0.33073001 1.0
Ga Ga8 1 0.26233098 0.97503415 0.37513026 1.0
Ga Ga9 1 0.58476677 0.02507276 0.28892192 1.0
Ga Ga10 1 0.14502833 0.78068168 0.45470247 1.0
Ga Ga11 1 0.40542414 0.90407345 0.16085180 1.0
Ga Ga12 1 0.47249697 0.20726877 0.13801127 1.0
Ga Ga13 1 0.70792828 0.35135503 0.19943585 1.0
Ga Ga14 1 0.99168803 0.44263764 0.54158119 1.0
Ga Ga15 1 0.63406871 0.09559719 0.00751381 1.0
Ga Ga16 1 0.29314045 0.04495992 0.61950152 1.0
Ga Ga17 1 0.31166376 0.61072278 0.83926260 1.0
Ga Ga18 1 0.86790433 0.68481169 0.57659381 1.0
Ga Ga19 1 0.19179271 0.48958649 0.03471131 1.0
Ga Ga20 1 0.73292923 0.13958736 0.39439686 1.0
Ga Ga21 1 0.53254245 0.23401614 0.60104029 1.0
Ga Ga22 1 0.89209549 0.62373414 0.35137112 1.0
Ga Ga23 1 0.88276746 0.16046353 0.93533235 1.0
Ga Ga24 1 0.40545346 0.21516524 0.40467104 1.0
Ga Ga25 1 0.21651113 0.82743073 0.93831185 1.0
Ga Ga26 1 0.82884186 0.63517532 0.14324484 1.0
Ga Ga27 1 0.31074755 0.65041145 0.27000135 1.0
Ga Ga28 1 0.62790729 0.76976465 0.98453138 1.0
Ga Ga29 1 0.94891467 0.16873818 0.16504580 1.0
Ga Ga30 1 0.85452736 0.46257912 0.75370667 1.0
Ga Ga31 1 0.91660603 0.16887534 0.55653342 1.0
Ga Ga32 1 0.51976411 0.96947645 0.56043666 1.0
Ga Ga33 1 0.64503607 0.57829553 0.56503444 1.0
Ga Ga34 1 0.11001593 0.79258123 0.16410242 1.0
Ga Ga35 1 0.07155277 0.61139306 0.78896470 1.0
Ga Ga36 1 0.54701543 0.43413402 0.71381608 1.0
Ga Ga37 1 0.75592488 0.93275357 0.81486927 1.0
Ga Ga38 1 0.77611763 0.68469640 0.82857417 1.0
Ga Ga39 1 0.98873942 0.91052567 0.35692129 1.0
Ga Ga40 1 0.74495598 0.39621837 0.49785901 1.0
Ga Ga41 1 0.93893923 0.40501408 0.11127856 1.0
Ga Ga42 1 0.14569410 0.04935551 0.15043921 1.0
Ga Ga43 1 0.72508756 0.05734121 0.62057156 1.0
Ga Ga44 1 0.53491510 0.57418460 0.94719177 1.0
Ga Ga45 1 0.28457478 0.82258068 0.64462815 1.0
Ga Ga46 1 0.39072727 0.69772868 0.06570650 1.0
Ga Ga47 1 0.43035768 0.74803871 0.43573127 1.0
Ga Ga48 1 0.74275149 0.24456308 0.74585015 1.0
Ga Ga49 1 0.66369578 0.41619436 0.97470074 1.0
N N50 1 0.44852671 0.49659275 0.44868406 1.0
N N51 1 0.34330012 0.05780614 0.92429328 1.0
N N52 1 0.43574201 0.98337583 0.40123949 1.0
N N53 1 0.45760520 0.08135626 0.67132187 1.0
N N54 1 0.96127155 0.76241380 0.44746483 1.0
N N55 1 0.71701316 0.69892566 0.66660049 1.0
N N56 1 0.85001979 0.34667359 0.62451644 1.0
N N57 1 0.45624350 0.80686952 0.59306121 1.0
N N58 1 0.89034341 0.12415895 0.33148386 1.0
N N59 1 0.37776805 0.34142028 0.85782773 1.0
N N60 1 0.62509149 0.26598471 0.07430139 1.0
N N61 1 0.47326143 0.58377160 0.78282520 1.0
N N62 1 0.24513442 0.56857634 0.60966000 1.0
N N63 1 0.77683586 0.56657688 0.46742953 1.0
N N64 1 0.16991369 0.23836733 0.76816663 1.0
N N65 1 0.00706648 0.90266890 0.67661750 1.0
N N66 1 0.11833966 0.19284770 0.22481102 1.0
N N67 1 0.73444965 0.86363891 0.33443075 1.0
N N68 1 0.26087136 0.12792359 0.46555094 1.0
N N69 1 0.75108755 0.77271111 0.09927433 1.0
N N70 1 0.99763911 0.65619081 0.09019813 1.0
N N71 1 0.04926693 0.55219156 0.11740710 1.0
N N72 1 0.32575222 0.12040336 0.99581818 1.0
N N73 1 0.15716336 0.69736240 0.30431960 1.0
N N74 1 0.58509748 0.50405191 0.24880015 1.0
N N75 1 0.29294820 0.77580328 0.80698849 1.0
N N76 1 0.96335040 0.57259211 0.65720533 1.0
N N77 1 0.51974245 0.04492546 0.13230440 1.0
N N78 1 0.56573913 0.59831287 0.24824512 1.0
N N79 1 0.99722253 0.45250783 0.86288658 1.0
N N80 1 0.70513382 0.80418223 0.41021552 1.0
N N81 1 0.02276240 0.28825535 0.47569386 1.0
N N82 1 0.97019225 0.06573178 0.40820248 1.0
N N83 1 0.19595103 0.49866303 0.55604794 1.0
N N84 1 0.25454888 0.94578015 0.20347613 1.0
N N85 1 0.00193066 0.92156344 0.18089553 1.0
N N86 1 0.40330328 0.34836332 0.95359925 1.0
N N87 1 0.03146282 0.40792316 0.95559984 1.0
N N88 1 0.09284483 0.05624205 0.97010677 1.0
N N89 1 0.78627737 0.46941579 0.09550994 1.0
N N90 1 0.75371777 0.31226896 0.35499565 1.0
N N91 1 0.38602501 0.41892866 0.47226230 1.0
N N92 1 0.47983622 0.88796878 0.33054874 1.0
N N93 1 0.13087919 0.31484520 0.72416738 1.0
N N94 1 0.04414210 0.99599729 0.66539760 1.0
N N95 1 0.78238723 0.01469421 0.97540957 1.0
N N96 1 0.58516314 0.86789294 0.83966467 1.0
N N97 1 0.11631724 0.98623628 0.90370172 1.0
N N98 1 0.38237457 0.27373670 0.24518057 1.0
N N99 1 0.70018878 0.39810162 0.81116472 1.0