GaN
传统材料 TRAMP-ID: mp-1245095 · 空间群: P1 (#1)
基础信息
化学式
GaN
MP-ID
mp-1245095
元素数
2
位点数
100
密度
4.1837
g/cm³
体积
1,661.66
ų
晶胞参数 a
10.4316
Å
晶胞参数 b
13.7655
Å
晶胞参数 c
11.7824
Å
α 角
92.77
°
β 角
90.42
°
γ 角
79.51
°
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
0.01222
eV/atom
能量/原子
-10.27355
eV/atom
凸包距离
0.6823
eV/atom
未修正能量
-5.4763
eV/atom
体积/原子
16.62
ų
c/a 比
1.1295
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-1245095
参考引用
The crystal structure and related material properties of GaN were obtained from the Materials Project database (MP-ID: mp-1245095, 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 10.43156759
_cell_length_b 13.76546671
_cell_length_c 11.78236901
_cell_angle_alpha 92.76579211
_cell_angle_beta 90.42403416
_cell_angle_gamma 79.50673139
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaN
_chemical_formula_sum 'Ga50 N50'
_cell_volume 1661.65969538
_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 0.13511592 0.71887533 0.81610238 1.0
Ga Ga1 1 0.76285602 0.34634031 0.11573981 1.0
Ga Ga2 1 0.67930668 0.50224923 0.89809248 1.0
Ga Ga3 1 0.47309143 0.70807591 0.45440753 1.0
Ga Ga4 1 0.12271259 0.07381869 0.29300047 1.0
Ga Ga5 1 0.08250251 0.28033475 0.73129031 1.0
Ga Ga6 1 0.26408834 0.35573827 0.41945615 1.0
Ga Ga7 1 0.69564359 0.56981245 0.18250219 1.0
Ga Ga8 1 0.93583843 0.47062252 0.75927628 1.0
Ga Ga9 1 0.05596877 0.79573942 0.49248930 1.0
Ga Ga10 1 0.13668115 0.43570003 0.93321501 1.0
Ga Ga11 1 0.78056685 0.81516486 0.74683759 1.0
Ga Ga12 1 0.69564312 0.69618033 0.89908115 1.0
Ga Ga13 1 0.20206062 0.19412435 0.95880651 1.0
Ga Ga14 1 0.05308947 0.21470398 0.52173918 1.0
Ga Ga15 1 0.38807744 0.47355907 0.52465703 1.0
Ga Ga16 1 0.81764158 0.30861593 0.43989752 1.0
Ga Ga17 1 0.36353940 0.74076051 0.93707728 1.0
Ga Ga18 1 0.63507144 0.51154807 0.48396444 1.0
Ga Ga19 1 0.96217983 0.62043428 0.90811672 1.0
Ga Ga20 1 0.60498877 0.88862584 0.05438121 1.0
Ga Ga21 1 0.02413739 0.56452831 0.12168566 1.0
Ga Ga22 1 0.32484739 0.08781591 0.70787275 1.0
Ga Ga23 1 0.35177594 0.12115982 0.50889972 1.0
Ga Ga24 1 0.30133518 0.96002212 0.88491451 1.0
Ga Ga25 1 0.55101334 0.90284732 0.34887547 1.0
Ga Ga26 1 0.82453185 0.17147778 0.21873727 1.0
Ga Ga27 1 0.46409699 0.49251909 0.05150849 1.0
Ga Ga28 1 0.31691283 0.08460045 0.10022904 1.0
Ga Ga29 1 0.89049141 0.55627202 0.37324250 1.0
Ga Ga30 1 0.04270176 0.30619479 0.27907380 1.0
Ga Ga31 1 0.97122795 0.65646348 0.65454878 1.0
Ga Ga32 1 0.25707432 0.94667025 0.44626057 1.0
Ga Ga33 1 0.31825752 0.90168507 0.15653750 1.0
Ga Ga34 1 0.82161049 0.87355300 0.50179307 1.0
Ga Ga35 1 0.57037744 0.28483388 0.42543606 1.0
Ga Ga36 1 0.51102667 0.41396002 0.28082887 1.0
Ga Ga37 1 0.10586566 0.61553609 0.41489847 1.0
Ga Ga38 1 0.62947159 0.39094171 0.70595230 1.0
Ga Ga39 1 0.72496827 0.71557867 0.36898638 1.0
Ga Ga40 1 0.22850207 0.40950583 0.14060313 1.0
Ga Ga41 1 0.98804077 0.44807623 0.54790198 1.0
Ga Ga42 1 0.11434448 0.80617225 0.27928477 1.0
Ga Ga43 1 0.46223783 0.60748819 0.71578709 1.0
Ga Ga44 1 0.34581498 0.50466078 0.87324126 1.0
Ga Ga45 1 0.29125042 0.60243072 0.26194060 1.0
Ga Ga46 1 0.52899885 0.92789059 0.60932299 1.0
Ga Ga47 1 0.27486262 0.85718897 0.68496951 1.0
Ga Ga48 1 0.33246222 0.18811992 0.27877423 1.0
Ga Ga49 1 0.51339891 0.72288388 0.15499459 1.0
N N50 1 0.23491656 0.83768615 0.84342521 1.0
N N51 1 0.76213380 0.08686646 0.93421414 1.0
N N52 1 0.81279483 0.17724222 0.67700149 1.0
N N53 1 0.00818260 0.17619127 0.23146491 1.0
N N54 1 0.70535032 0.89327615 0.62795158 1.0
N N55 1 0.52903331 0.11823391 0.71770896 1.0
N N56 1 0.25572432 0.35095360 0.66836044 1.0
N N57 1 0.22096855 0.71737366 0.16842705 1.0
N N58 1 0.53988751 0.75484580 0.98282857 1.0
N N59 1 0.52099584 0.49179187 0.79987309 1.0
N N60 1 0.39729287 0.94094091 0.72167050 1.0
N N61 1 0.31561639 0.75623561 0.10628232 1.0
N N62 1 0.22565243 0.31903178 0.25617850 1.0
N N63 1 0.50867429 0.10114761 0.08475798 1.0
N N64 1 0.11751115 0.30520299 0.88700079 1.0
N N65 1 0.55236413 0.19648980 0.74437083 1.0
N N66 1 0.72064148 0.64059299 0.64616242 1.0
N N67 1 0.95813579 0.87816303 0.12457288 1.0
N N68 1 0.03562291 0.00098790 0.70171366 1.0
N N69 1 0.64627981 0.66512164 0.72229577 1.0
N N70 1 0.17720108 0.09868367 0.44804418 1.0
N N71 1 0.78290650 0.42193318 0.78377432 1.0
N N72 1 0.71769195 0.02773165 0.89010605 1.0
N N73 1 0.40480953 0.22676461 0.42625093 1.0
N N74 1 0.53768510 0.26668491 0.06388114 1.0
N N75 1 0.57159928 0.54282834 0.31914365 1.0
N N76 1 0.90744442 0.85809366 0.04508045 1.0
N N77 1 0.90775198 0.39787452 0.19818586 1.0
N N78 1 0.37202752 0.47208626 0.18512375 1.0
N N79 1 0.72909849 0.85094761 0.36519128 1.0
N N80 1 0.46826596 0.62807801 0.30537613 1.0
N N81 1 0.65603052 0.47034457 0.05864016 1.0
N N82 1 0.31425878 0.64256986 0.82302769 1.0
N N83 1 0.08623092 0.33839252 0.45172928 1.0
N N84 1 0.29396448 0.42241740 0.69391682 1.0
N N85 1 0.49857047 0.86671040 0.20283105 1.0
N N86 1 0.81774691 0.45775635 0.46287243 1.0
N N87 1 0.77426384 0.06070463 0.43105742 1.0
N N88 1 0.52308236 0.18522535 0.07310823 1.0
N N89 1 0.88796749 0.49870231 0.21275527 1.0
N N90 1 0.44028306 0.97416224 0.46736396 1.0
N N91 1 0.96064565 0.96714683 0.74431994 1.0
N N92 1 0.19304721 0.93206163 0.28414191 1.0
N N93 1 0.57669222 0.27362294 0.77810538 1.0
N N94 1 0.23810943 0.09125603 0.84676687 1.0
N N95 1 0.68297952 0.10525366 0.47042249 1.0
N N96 1 0.46452395 0.59413379 0.55277131 1.0
N N97 1 0.20868172 0.84988652 0.53997868 1.0
N N98 1 0.56888680 0.39207516 0.54906501 1.0
N N99 1 0.86771083 0.19163778 0.75586038 1.0