GaN
传统材料 TRAMP-ID: mp-1245288 · 空间群: P1 (#1)
基础信息
化学式
GaN
MP-ID
mp-1245288
元素数
2
位点数
100
密度
4.5808
g/cm³
体积
1,517.61
ų
晶胞参数 a
10.8637
Å
晶胞参数 b
11.6599
Å
晶胞参数 c
12.0247
Å
α 角
94.65
°
β 角
91.43
°
γ 角
90.44
°
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
0.01247
eV/atom
能量/原子
-10.27329
eV/atom
凸包距离
0.6825
eV/atom
未修正能量
-5.4761
eV/atom
体积/原子
15.18
ų
c/a 比
1.1069
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
0.2389
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000160
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-1245288
参考引用
The crystal structure and related material properties of GaN were obtained from the Materials Project database (MP-ID: mp-1245288, 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 10.86371707
_cell_length_b 11.65991746
_cell_length_c 12.02469796
_cell_angle_alpha 94.64888961
_cell_angle_beta 91.43129015
_cell_angle_gamma 90.44092764
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaN
_chemical_formula_sum 'Ga50 N50'
_cell_volume 1517.61204028
_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 0.05363444 0.66941203 0.49793732 1.0
Ga Ga1 1 0.20755763 0.43631592 0.38552809 1.0
Ga Ga2 1 0.08238394 0.67184358 0.78970477 1.0
Ga Ga3 1 0.79583927 0.79655390 0.68298335 1.0
Ga Ga4 1 0.23497962 0.25921350 0.18306140 1.0
Ga Ga5 1 0.40966130 0.55837661 0.78168941 1.0
Ga Ga6 1 0.59573554 0.75252002 0.81442214 1.0
Ga Ga7 1 0.20872716 0.94123074 0.18172550 1.0
Ga Ga8 1 0.53568983 0.50873622 0.50698849 1.0
Ga Ga9 1 0.92942183 0.02163634 0.19308085 1.0
Ga Ga10 1 0.28211561 0.75708660 0.03503138 1.0
Ga Ga11 1 0.13396759 0.00958419 0.97427745 1.0
Ga Ga12 1 0.68112642 0.51783046 0.86666841 1.0
Ga Ga13 1 0.82443852 0.19838591 0.86778481 1.0
Ga Ga14 1 0.99233130 0.21925888 0.33028220 1.0
Ga Ga15 1 0.50364118 0.94605849 0.71358736 1.0
Ga Ga16 1 0.70857235 0.27781955 0.41269287 1.0
Ga Ga17 1 0.50828950 0.70351673 0.02959370 1.0
Ga Ga18 1 0.63189521 0.50191446 0.17583089 1.0
Ga Ga19 1 0.86944186 0.03221884 0.46546129 1.0
Ga Ga20 1 0.08140123 0.68150407 0.27594204 1.0
Ga Ga21 1 0.49119445 0.78640836 0.26825924 1.0
Ga Ga22 1 0.91224761 0.42007295 0.56486076 1.0
Ga Ga23 1 0.50057365 0.35562341 0.26119042 1.0
Ga Ga24 1 0.41888829 0.24209186 0.46780085 1.0
Ga Ga25 1 0.64697765 0.02119723 0.23430152 1.0
Ga Ga26 1 0.11284193 0.45108101 0.12243399 1.0
Ga Ga27 1 0.91200857 0.47462147 0.33632934 1.0
Ga Ga28 1 0.27796452 0.80240742 0.43369576 1.0
Ga Ga29 1 0.74153448 0.89984145 0.00007947 1.0
Ga Ga30 1 0.97255828 0.45513224 0.90042378 1.0
Ga Ga31 1 0.69600050 0.45552943 0.67077551 1.0
Ga Ga32 1 0.87405248 0.05274883 0.67832381 1.0
Ga Ga33 1 0.14791253 0.46055239 0.60223737 1.0
Ga Ga34 1 0.45604215 0.95337698 0.04259133 1.0
Ga Ga35 1 0.05108951 0.20755900 0.04645581 1.0
Ga Ga36 1 0.71919668 0.99778868 0.81915909 1.0
Ga Ga37 1 0.83438050 0.72417258 0.89969162 1.0
Ga Ga38 1 0.32565569 0.68785726 0.62687604 1.0
Ga Ga39 1 0.89573231 0.55758611 0.09999352 1.0
Ga Ga40 1 0.82082701 0.30950092 0.10918021 1.0
Ga Ga41 1 0.76938919 0.77071998 0.21151024 1.0
Ga Ga42 1 0.99215744 0.92988124 0.81504011 1.0
Ga Ga43 1 0.35637577 0.37207660 0.62235969 1.0
Ga Ga44 1 0.38897414 0.08093720 0.27624497 1.0
Ga Ga45 1 0.20259087 0.52729765 0.92409071 1.0
Ga Ga46 1 0.17266165 0.01706916 0.38936108 1.0
Ga Ga47 1 0.51567853 0.72728911 0.49353755 1.0
Ga Ga48 1 0.75016038 0.63944268 0.52255651 1.0
Ga Ga49 1 0.00413187 0.78559668 0.04778362 1.0
N N50 1 0.29284245 0.14996495 0.68210662 1.0
N N51 1 0.55307754 0.17691502 0.64277182 1.0
N N52 1 0.63080952 0.12667252 0.36675429 1.0
N N53 1 0.99203426 0.05384650 0.35358133 1.0
N N54 1 0.90581989 0.57027616 0.47775405 1.0
N N55 1 0.13322469 0.70271466 0.95124766 1.0
N N56 1 0.81185248 0.46443096 0.20203170 1.0
N N57 1 0.14703171 0.63858239 0.63972565 1.0
N N58 1 0.77793924 0.78142852 0.38753718 1.0
N N59 1 0.22335971 0.76469616 0.20698171 1.0
N N60 1 0.94285176 0.76684202 0.78110598 1.0
N N61 1 0.56870182 0.85031510 0.96571076 1.0
N N62 1 0.24607356 0.17822328 0.40318939 1.0
N N63 1 0.67591616 0.28284568 0.86886094 1.0
N N64 1 0.11569260 0.26660308 0.80164221 1.0
N N65 1 0.17392125 0.25455025 0.34397976 1.0
N N66 1 0.56107643 0.10645649 0.02639659 1.0
N N67 1 0.55957558 0.96350944 0.52847925 1.0
N N68 1 0.87859612 0.32572461 0.40946091 1.0
N N69 1 0.61342701 0.68090931 0.17057788 1.0
N N70 1 0.39907481 0.51915953 0.11198867 1.0
N N71 1 0.31673048 0.50328324 0.16589674 1.0
N N72 1 0.39488868 0.31692336 0.89875017 1.0
N N73 1 0.93544906 0.70757884 0.17502579 1.0
N N74 1 0.17594757 0.93100391 0.60495283 1.0
N N75 1 0.28345396 0.93311685 0.02818248 1.0
N N76 1 0.53911681 0.61362923 0.88903012 1.0
N N77 1 0.49016962 0.94636676 0.20627731 1.0
N N78 1 0.08230928 0.89624991 0.62719781 1.0
N N79 1 0.66545445 0.37501067 0.04621678 1.0
N N80 1 0.66504537 0.96562356 0.53561599 1.0
N N81 1 0.04717723 0.94007713 0.10207078 1.0
N N82 1 0.83258096 0.85812793 0.44101996 1.0
N N83 1 0.92737366 0.19217964 0.17236748 1.0
N N84 1 0.40237700 0.22707028 0.20353357 1.0
N N85 1 0.08315006 0.50594520 0.28349662 1.0
N N86 1 0.32033623 0.74095667 0.28409156 1.0
N N87 1 0.65170877 0.36762220 0.93882326 1.0
N N88 1 0.65110039 0.20519992 0.63019957 1.0
N N89 1 0.92870711 0.30348955 0.96960110 1.0
N N90 1 0.77575327 0.93193092 0.16707243 1.0
N N91 1 0.30923394 0.08051784 0.74003710 1.0
N N92 1 0.51426616 0.11225005 0.40259581 1.0
N N93 1 0.05874017 0.23204132 0.72691302 1.0
N N94 1 0.55539382 0.35916505 0.41975818 1.0
N N95 1 0.50643982 0.46292247 0.66272741 1.0
N N96 1 0.48408960 0.77913078 0.67563857 1.0
N N97 1 0.63683775 0.13215853 0.09532889 1.0
N N98 1 0.36338814 0.23999238 0.93913320 1.0
N N99 1 0.83585611 0.56561326 0.94609450 1.0