GaN
传统材料 TRAMP-ID: mp-1245295 · 空间群: P1 (#1)
基础信息
化学式
GaN
MP-ID
mp-1245295
元素数
2
位点数
100
密度
4.6372
g/cm³
体积
1,499.13
ų
晶胞参数 a
11.9908
Å
晶胞参数 b
11.1623
Å
晶胞参数 c
11.2106
Å
α 角
91.41
°
β 角
91.98
°
γ 角
89.85
°
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
0.03775
eV/atom
能量/原子
-10.24802
eV/atom
凸包距离
0.7078
eV/atom
未修正能量
-5.4508
eV/atom
体积/原子
14.99
ų
c/a 比
0.9349
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
0.5766
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000380
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-1245295
参考引用
The crystal structure and related material properties of GaN were obtained from the Materials Project database (MP-ID: mp-1245295, 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 11.99074663
_cell_length_b 11.16230563
_cell_length_c 11.21063412
_cell_angle_alpha 91.40534375
_cell_angle_beta 91.97902418
_cell_angle_gamma 89.84953111
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaN
_chemical_formula_sum 'Ga50 N50'
_cell_volume 1499.13193273
_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 0.04092853 0.63872584 0.59433182 1.0
Ga Ga1 1 0.34925392 0.44166101 0.35539368 1.0
Ga Ga2 1 0.89249538 0.45862183 0.83920915 1.0
Ga Ga3 1 0.77279429 0.75401265 0.58413525 1.0
Ga Ga4 1 0.37157530 0.16069596 0.31082832 1.0
Ga Ga5 1 0.49956327 0.62417376 0.77578326 1.0
Ga Ga6 1 0.63682774 0.84468273 0.84574086 1.0
Ga Ga7 1 0.16770406 0.75864317 0.12583975 1.0
Ga Ga8 1 0.40630267 0.33599691 0.14278504 1.0
Ga Ga9 1 0.91989876 0.81269237 0.07497517 1.0
Ga Ga10 1 0.11309458 0.80558315 0.84099208 1.0
Ga Ga11 1 0.10070931 0.96987300 0.02629790 1.0
Ga Ga12 1 0.71436194 0.49222191 0.64551296 1.0
Ga Ga13 1 0.78795500 0.28180413 0.91988875 1.0
Ga Ga14 1 0.13993888 0.20645486 0.44898791 1.0
Ga Ga15 1 0.38026431 0.82062368 0.96374806 1.0
Ga Ga16 1 0.79387639 0.22089126 0.44849617 1.0
Ga Ga17 1 0.61785377 0.49146083 0.95319554 1.0
Ga Ga18 1 0.84218003 0.61091186 0.16252993 1.0
Ga Ga19 1 0.91553581 0.10110652 0.61035034 1.0
Ga Ga20 1 0.95799707 0.01086955 0.36683413 1.0
Ga Ga21 1 0.47420922 0.65550999 0.18116200 1.0
Ga Ga22 1 0.96661903 0.32156973 0.27701672 1.0
Ga Ga23 1 0.63480020 0.48094846 0.23373043 1.0
Ga Ga24 1 0.29070577 0.56597426 0.54803627 1.0
Ga Ga25 1 0.61455735 0.04677877 0.36731802 1.0
Ga Ga26 1 0.14022042 0.22416237 0.17463295 1.0
Ga Ga27 1 0.08859736 0.55354293 0.23305422 1.0
Ga Ga28 1 0.18128038 0.68711579 0.38629483 1.0
Ga Ga29 1 0.75799215 0.99281223 0.96666555 1.0
Ga Ga30 1 0.01933576 0.40455074 0.02831028 1.0
Ga Ga31 1 0.52342312 0.67428421 0.47564124 1.0
Ga Ga32 1 0.22708673 0.34755212 0.61654117 1.0
Ga Ga33 1 0.96969848 0.43314916 0.53944554 1.0
Ga Ga34 1 0.44784166 0.90853745 0.16397381 1.0
Ga Ga35 1 0.01185942 0.16667125 0.94739212 1.0
Ga Ga36 1 0.88570486 0.93547282 0.77020545 1.0
Ga Ga37 1 0.65435271 0.73781453 0.03798712 1.0
Ga Ga38 1 0.39048821 0.82358809 0.65102355 1.0
Ga Ga39 1 0.90722919 0.79931213 0.42818125 1.0
Ga Ga40 1 0.81850275 0.11667383 0.16378530 1.0
Ga Ga41 1 0.71334085 0.85137993 0.27112737 1.0
Ga Ga42 1 0.13687293 0.12057950 0.72363536 1.0
Ga Ga43 1 0.21368769 0.55534105 0.78690892 1.0
Ga Ga44 1 0.15301529 0.96077198 0.28193644 1.0
Ga Ga45 1 0.24772641 0.57821244 0.01248580 1.0
Ga Ga46 1 0.14031038 0.92051899 0.51063254 1.0
Ga Ga47 1 0.38325837 0.86672111 0.41109077 1.0
Ga Ga48 1 0.74980963 0.54763888 0.40071627 1.0
Ga Ga49 1 0.84316605 0.68256678 0.85858753 1.0
N N50 1 0.39713213 0.07891462 0.65283852 1.0
N N51 1 0.94978508 0.24546106 0.73469817 1.0
N N52 1 0.56613007 0.38274731 0.53729387 1.0
N N53 1 0.06850653 0.07915070 0.54186791 1.0
N N54 1 0.06156374 0.76800342 0.48151621 1.0
N N55 1 0.21503367 0.84219488 0.97476495 1.0
N N56 1 0.94614938 0.47094699 0.18085025 1.0
N N57 1 0.09541480 0.66184853 0.75229180 1.0
N N58 1 0.59693396 0.95840138 0.55649377 1.0
N N59 1 0.46907068 0.57083527 0.93660056 1.0
N N60 1 0.80777340 0.40926978 0.50947724 1.0
N N61 1 0.77217889 0.80275712 0.75039292 1.0
N N62 1 0.21421734 0.34927479 0.88962617 1.0
N N63 1 0.65897525 0.33033519 0.01307030 1.0
N N64 1 0.33336573 0.08453597 0.91646651 1.0
N N65 1 0.29142489 0.31291472 0.93649861 1.0
N N66 1 0.56564286 0.11119877 0.13493598 1.0
N N67 1 0.68903982 0.15261867 0.74689508 1.0
N N68 1 0.05458361 0.34946744 0.42038139 1.0
N N69 1 0.68771752 0.57739033 0.09402195 1.0
N N70 1 0.23675816 0.36503324 0.16626199 1.0
N N71 1 0.17715852 0.45523579 0.11146500 1.0
N N72 1 0.45812994 0.32505555 0.77142314 1.0
N N73 1 0.81463205 0.69986147 0.31445594 1.0
N N74 1 0.23547679 0.89360730 0.65397738 1.0
N N75 1 0.25562174 0.81206194 0.28244320 1.0
N N76 1 0.67492871 0.62121536 0.53619352 1.0
N N77 1 0.57311012 0.79357280 0.17911943 1.0
N N78 1 0.17372964 0.93398480 0.73841244 1.0
N N79 1 0.71212715 0.25185023 0.19911787 1.0
N N80 1 0.65943933 0.17902104 0.65506786 1.0
N N81 1 0.97154468 0.86847994 0.90954879 1.0
N N82 1 0.64163055 0.87431363 0.51674471 1.0
N N83 1 0.89723136 0.16450648 0.30875851 1.0
N N84 1 0.44986121 0.00049687 0.31838060 1.0
N N85 1 0.20974836 0.12864628 0.30389680 1.0
N N86 1 0.40498535 0.64202974 0.01631332 1.0
N N87 1 0.66744401 0.32976944 0.13235772 1.0
N N88 1 0.96700979 0.35094480 0.71007923 1.0
N N89 1 0.85071558 0.14090825 0.99224749 1.0
N N90 1 0.80038980 0.93568434 0.13138633 1.0
N N91 1 0.39293495 0.12939143 0.56744491 1.0
N N92 1 0.48901872 0.33135188 0.50835023 1.0
N N93 1 0.32013728 0.09298402 0.01468221 1.0
N N94 1 0.47796462 0.52331072 0.28118268 1.0
N N95 1 0.42278900 0.64625683 0.61997063 1.0
N N96 1 0.47587554 0.81191856 0.81063821 1.0
N N97 1 0.56585563 0.08565133 0.03702950 1.0
N N98 1 0.48930280 0.25161940 0.83011034 1.0
N N99 1 0.63683691 0.52899207 0.78683100 1.0