GaAs
传统材料 TRAMP-ID: mp-1245074 · 空间群: P1 (#1)
基础信息
化学式
GaAs
MP-ID
mp-1245074
元素数
2
位点数
100
密度
5.0431
g/cm³
体积
2,381.37
ų
晶胞参数 a
12.7862
Å
晶胞参数 b
13.1653
Å
晶胞参数 c
14.2996
Å
α 角
85.31
°
β 角
96.72
°
γ 角
88.74
°
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
-0.03376
eV/atom
能量/原子
-13.10891
eV/atom
凸包距离
0.4125
eV/atom
未修正能量
-3.7836
eV/atom
体积/原子
23.81
ų
c/a 比
1.1184
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
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.344
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-1245074
参考引用
The crystal structure and related material properties of GaAs were obtained from the Materials Project database (MP-ID: mp-1245074, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.78616969
_cell_length_b 13.16532651
_cell_length_c 14.29959307
_cell_angle_alpha 85.31146010
_cell_angle_beta 96.71769229
_cell_angle_gamma 88.74108691
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga50 As50'
_cell_volume 2381.37452948
_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 0.22722000 0.29601651 0.79647852 1.0
Ga Ga1 1 0.86853328 0.19380583 0.63846918 1.0
Ga Ga2 1 0.77521187 0.46401628 0.71159119 1.0
Ga Ga3 1 0.36258231 0.03310318 0.96980466 1.0
Ga Ga4 1 0.97662960 0.18260243 0.91330356 1.0
Ga Ga5 1 0.11080179 0.93025977 0.15627945 1.0
Ga Ga6 1 0.14425399 0.11548690 0.01848724 1.0
Ga Ga7 1 0.82411185 0.60877276 0.09381605 1.0
Ga Ga8 1 0.50004454 0.58571535 0.90989402 1.0
Ga Ga9 1 0.28272300 0.23996106 0.97614960 1.0
Ga Ga10 1 0.63263982 0.79705654 0.50634778 1.0
Ga Ga11 1 0.33704150 0.22023116 0.67165340 1.0
Ga Ga12 1 0.91576082 0.33944986 0.22480197 1.0
Ga Ga13 1 0.67660853 0.98116848 0.83069178 1.0
Ga Ga14 1 0.61591499 0.80161755 0.87037343 1.0
Ga Ga15 1 0.10150126 0.08861723 0.38394188 1.0
Ga Ga16 1 0.24014604 0.75605077 0.42088172 1.0
Ga Ga17 1 0.13890592 0.35526650 0.47966567 1.0
Ga Ga18 1 0.66012311 0.25168385 0.40642854 1.0
Ga Ga19 1 0.56844154 0.97181799 0.13939523 1.0
Ga Ga20 1 0.35035372 0.56717614 0.56333826 1.0
Ga Ga21 1 0.61580744 0.49725844 0.22536037 1.0
Ga Ga22 1 0.96120066 0.93175028 0.37152729 1.0
Ga Ga23 1 0.33662409 0.88774039 0.75896436 1.0
Ga Ga24 1 0.43697847 0.77814178 0.51012939 1.0
Ga Ga25 1 0.40253741 0.50239736 0.12708050 1.0
Ga Ga26 1 0.78552916 0.91363090 0.45279069 1.0
Ga Ga27 1 0.47500905 0.03826124 0.76109832 1.0
Ga Ga28 1 0.33620139 0.70902337 0.07448299 1.0
Ga Ga29 1 0.12537197 0.20565693 0.61831068 1.0
Ga Ga30 1 0.44611343 0.63709267 0.38241701 1.0
Ga Ga31 1 0.43475871 0.38629330 0.54686304 1.0
Ga Ga32 1 0.84012960 0.71190134 0.76361169 1.0
Ga Ga33 1 0.03429418 0.74390885 0.31900442 1.0
Ga Ga34 1 0.79041825 0.36143932 0.57437033 1.0
Ga Ga35 1 0.41260417 0.09078969 0.15004019 1.0
Ga Ga36 1 0.97097293 0.62472910 0.47480769 1.0
Ga Ga37 1 0.43366212 0.20499506 0.85135324 1.0
Ga Ga38 1 0.57407796 0.21764018 0.99453430 1.0
Ga Ga39 1 0.84207728 0.01769750 0.04910231 1.0
Ga Ga40 1 0.52295615 0.32820569 0.26187694 1.0
Ga Ga41 1 0.75633434 0.26805876 0.05103976 1.0
Ga Ga42 1 0.27478467 0.88347571 0.27879197 1.0
Ga Ga43 1 0.60915862 0.10968434 0.27036176 1.0
Ga Ga44 1 0.60859871 0.11394663 0.52155893 1.0
Ga Ga45 1 0.98473143 0.93858457 0.61052844 1.0
Ga Ga46 1 0.54982982 0.67819784 0.75031027 1.0
Ga Ga47 1 0.77838663 0.67208768 0.48170913 1.0
Ga Ga48 1 0.26097882 0.21121811 0.39926955 1.0
Ga Ga49 1 0.07022525 0.92352044 0.83914911 1.0
As As50 1 0.79104247 0.71539000 0.92878104 1.0
As As51 1 0.78992815 0.24892598 0.88312698 1.0
As As52 1 0.15660741 0.01714542 0.69313176 1.0
As As53 1 0.41262556 0.14620713 0.53890301 1.0
As As54 1 0.59124701 0.97852513 0.41117033 1.0
As As55 1 0.47742646 0.38013010 0.74546479 1.0
As As56 1 0.04657878 0.41998401 0.00898174 1.0
As As57 1 0.29973236 0.52755901 0.30926690 1.0
As As58 1 0.95155387 0.43046671 0.50650786 1.0
As As59 1 0.75926275 0.43390777 0.13460667 1.0
As As60 1 0.18387659 0.68542399 0.91343481 1.0
As As61 1 0.12897203 0.11657594 0.19768317 1.0
As As62 1 0.24007807 0.41673847 0.01692056 1.0
As As63 1 0.44694128 0.27028656 0.10143600 1.0
As As64 1 0.39973601 0.95670786 0.58147544 1.0
As As65 1 0.70129918 0.63656586 0.65660935 1.0
As As66 1 0.01914780 0.61120498 0.16117922 1.0
As As67 1 0.88233809 0.00038828 0.87879491 1.0
As As68 1 0.37264410 0.71916012 0.66599566 1.0
As As69 1 0.03549752 0.73468820 0.76109020 1.0
As As70 1 0.20578048 0.97023489 0.53581842 1.0
As As71 1 0.09756144 0.81165019 0.52701713 1.0
As As72 1 0.29625390 0.46263837 0.73015497 1.0
As As73 1 0.64648588 0.67773868 0.14534989 1.0
As As74 1 0.61805939 0.40982994 0.48447893 1.0
As As75 1 0.85103889 0.23024286 0.37282211 1.0
As As76 1 0.90028124 0.16304847 0.14631401 1.0
As As77 1 0.94156285 0.82657280 0.96801882 1.0
As As78 1 0.19569603 0.93012830 0.99618383 1.0
As As79 1 0.64581211 0.03496852 0.99917210 1.0
As As80 1 0.31025779 0.07004150 0.28441275 1.0
As As81 1 0.02620796 0.61344661 0.98165847 1.0
As As82 1 0.18664804 0.56376280 0.43847960 1.0
As As83 1 0.63500795 0.56849241 0.38720043 1.0
As As84 1 0.80055409 0.89441688 0.64271683 1.0
As As85 1 0.58289245 0.41224326 0.90519993 1.0
As As86 1 0.09080473 0.62965702 0.63657169 1.0
As As87 1 0.51730280 0.73482365 0.00801178 1.0
As As88 1 0.08180736 0.42657759 0.18614892 1.0
As As89 1 0.72967035 0.06391235 0.67197845 1.0
As As90 1 0.37737069 0.35935664 0.36664818 1.0
As As91 1 0.30095628 0.53589975 0.88837697 1.0
As As92 1 0.96687439 0.12118791 0.51064103 1.0
As As93 1 0.98001363 0.45905700 0.67664813 1.0
As As94 1 0.81360102 0.08494339 0.27682382 1.0
As As95 1 0.60806820 0.81490165 0.25059599 1.0
As As96 1 0.02567126 0.27287497 0.75064760 1.0
As As97 1 0.77358681 0.43675224 0.88339279 1.0
As As98 1 0.92887707 0.85978587 0.13707058 1.0
As As99 1 0.42128626 0.76705438 0.23921761 1.0