GaN
传统材料 TRAMP-ID: mp-1245106 · 空间群: P1 (#1)
基础信息
化学式
GaN
MP-ID
mp-1245106
元素数
2
位点数
100
密度
2.8254
g/cm³
体积
2,460.46
ų
晶胞参数 a
13.0780
Å
晶胞参数 b
15.2622
Å
晶胞参数 c
12.3734
Å
α 角
89.50
°
β 角
93.89
°
γ 角
86.99
°
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
0.05465
eV/atom
能量/原子
-10.23112
eV/atom
凸包距离
0.7247
eV/atom
未修正能量
-5.4339
eV/atom
体积/原子
24.60
ų
c/a 比
0.9461
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-1245106
参考引用
The crystal structure and related material properties of GaN were obtained from the Materials Project database (MP-ID: mp-1245106, 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 13.07800722
_cell_length_b 15.26221636
_cell_length_c 12.37341840
_cell_angle_alpha 89.49629999
_cell_angle_beta 93.88745740
_cell_angle_gamma 86.99051653
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaN
_chemical_formula_sum 'Ga50 N50'
_cell_volume 2460.45677421
_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 0.81910805 0.57269536 0.32979305 1.0
Ga Ga1 1 0.14265875 0.90506299 0.61900490 1.0
Ga Ga2 1 0.20342429 0.74685705 0.36362059 1.0
Ga Ga3 1 0.06435126 0.64304728 0.99468020 1.0
Ga Ga4 1 0.92609130 0.03052745 0.64922771 1.0
Ga Ga5 1 0.62388704 0.73219695 0.07411857 1.0
Ga Ga6 1 0.10250406 0.90030886 0.41386704 1.0
Ga Ga7 1 0.00405974 0.87261007 0.75909737 1.0
Ga Ga8 1 0.33664003 0.06370129 0.31876977 1.0
Ga Ga9 1 0.99917584 0.66106806 0.18478436 1.0
Ga Ga10 1 0.85444789 0.51918207 0.54348267 1.0
Ga Ga11 1 0.19283822 0.96676484 0.81152637 1.0
Ga Ga12 1 0.68739367 0.90627830 0.01344146 1.0
Ga Ga13 1 0.80151639 0.89768656 0.69494400 1.0
Ga Ga14 1 0.90604120 0.74297488 0.36540844 1.0
Ga Ga15 1 0.52345792 0.64653921 0.56786232 1.0
Ga Ga16 1 0.24322210 0.61968883 0.50342412 1.0
Ga Ga17 1 0.50665715 0.29005693 0.58325408 1.0
Ga Ga18 1 0.74862129 0.05465761 0.77264061 1.0
Ga Ga19 1 0.37604390 0.77718082 0.17414234 1.0
Ga Ga20 1 0.03767430 0.75433959 0.54161921 1.0
Ga Ga21 1 0.46786536 0.63078848 0.88141692 1.0
Ga Ga22 1 0.76482850 0.65070793 0.96806618 1.0
Ga Ga23 1 0.56986259 0.79238483 0.25352931 1.0
Ga Ga24 1 0.74315449 0.63942589 0.63339752 1.0
Ga Ga25 1 0.22606328 0.58818708 0.25236685 1.0
Ga Ga26 1 0.89255535 0.73310093 0.69098863 1.0
Ga Ga27 1 0.94984968 0.04772500 0.23818189 1.0
Ga Ga28 1 0.42306839 0.19128984 0.42779386 1.0
Ga Ga29 1 0.13780482 0.10705828 0.28418511 1.0
Ga Ga30 1 0.48568850 0.48135015 0.03004346 1.0
Ga Ga31 1 0.04603823 0.37886195 0.60625719 1.0
Ga Ga32 1 0.25795662 0.60136717 0.03143226 1.0
Ga Ga33 1 0.72000127 0.78611411 0.81075267 1.0
Ga Ga34 1 0.93908795 0.76309959 0.90371960 1.0
Ga Ga35 1 0.13288732 0.86793736 0.97521622 1.0
Ga Ga36 1 0.59457456 0.95600752 0.82064398 1.0
Ga Ga37 1 0.00463494 0.88201154 0.21976905 1.0
Ga Ga38 1 0.70879244 0.72044969 0.39385726 1.0
Ga Ga39 1 0.49039579 0.88646812 0.04257431 1.0
Ga Ga40 1 0.44634849 0.93186376 0.24305349 1.0
Ga Ga41 1 0.24279573 0.46283238 0.41653802 1.0
Ga Ga42 1 0.53651906 0.78327693 0.86977482 1.0
Ga Ga43 1 0.39396736 0.91815314 0.84938278 1.0
Ga Ga44 1 0.23469026 0.26749277 0.35755331 1.0
Ga Ga45 1 0.64286834 0.60178700 0.80294022 1.0
Ga Ga46 1 0.23847580 0.90656162 0.25437732 1.0
Ga Ga47 1 0.05568963 0.55801860 0.43379411 1.0
Ga Ga48 1 0.83318216 0.79428848 0.07530284 1.0
Ga Ga49 1 0.18265944 0.74557068 0.14096994 1.0
N N50 1 0.94383010 0.24100411 0.44745327 1.0
N N51 1 0.92348659 0.77776254 0.20812119 1.0
N N52 1 0.14226754 0.16150090 0.57217721 1.0
N N53 1 0.34286081 0.11596280 0.11702305 1.0
N N54 1 0.74430395 0.32004106 0.18320570 1.0
N N55 1 0.40209844 0.85114519 0.49929545 1.0
N N56 1 0.16080337 0.58126996 0.76342834 1.0
N N57 1 0.31761999 0.33369374 0.69602066 1.0
N N58 1 0.95051953 0.23132303 0.06862625 1.0
N N59 1 0.67565817 0.37458957 0.85459089 1.0
N N60 1 0.37427894 0.82835358 0.57762268 1.0
N N61 1 0.98904804 0.48079699 0.52825329 1.0
N N62 1 0.53063979 0.36506057 0.36607075 1.0
N N63 1 0.18513597 0.18608578 0.50217842 1.0
N N64 1 0.71121043 0.38801715 0.19335356 1.0
N N65 1 0.38875540 0.12530012 0.58480957 1.0
N N66 1 0.13014044 0.87621859 0.13671276 1.0
N N67 1 0.57179474 0.95268501 0.56145618 1.0
N N68 1 0.02519865 0.41506813 0.15151440 1.0
N N69 1 0.53510329 0.21661871 0.92654507 1.0
N N70 1 0.26868647 0.28468023 0.73148623 1.0
N N71 1 0.16342825 0.50895614 0.75011689 1.0
N N72 1 0.82130609 0.99895561 0.39259008 1.0
N N73 1 0.55071778 0.41254390 0.43217607 1.0
N N74 1 0.38458395 0.57166093 0.97263181 1.0
N N75 1 0.91568265 0.47757758 0.87917088 1.0
N N76 1 0.59147566 0.12226768 0.18354291 1.0
N N77 1 0.90672010 0.45096416 0.79547718 1.0
N N78 1 0.95904963 0.24770913 0.36015427 1.0
N N79 1 0.74062178 0.29464776 0.53999744 1.0
N N80 1 0.72684071 0.23065721 0.49974013 1.0
N N81 1 0.34197519 0.32771771 0.06471661 1.0
N N82 1 0.93179638 0.23219753 0.97950172 1.0
N N83 1 0.12255162 0.30411875 0.90443382 1.0
N N84 1 0.95500447 0.03536405 0.94746259 1.0
N N85 1 0.64056024 0.14437803 0.25412170 1.0
N N86 1 0.89973820 0.02207918 0.01002767 1.0
N N87 1 0.51643526 0.59707521 0.29568990 1.0
N N88 1 0.33046617 0.09748450 0.03000494 1.0
N N89 1 0.12978190 0.37407502 0.92710928 1.0
N N90 1 0.96786153 0.41622318 0.21420745 1.0
N N91 1 0.72906600 0.34043233 0.91715584 1.0
N N92 1 0.45556535 0.21167237 0.88985578 1.0
N N93 1 0.75799768 0.95241601 0.39018983 1.0
N N94 1 0.28653650 0.33118177 0.12932275 1.0
N N95 1 0.64966604 0.68396825 0.51815767 1.0
N N96 1 0.57103442 0.00048907 0.49251916 1.0
N N97 1 0.46567453 0.54813995 0.25579268 1.0
N N98 1 0.95773885 0.61553198 0.32326936 1.0
N N99 1 0.39072567 0.09847844 0.67051538 1.0