GaAs
传统材料 TRAMP-ID: mp-1245314 · 空间群: P1 (#1)
基础信息
化学式
GaAs
MP-ID
mp-1245314
元素数
2
位点数
100
密度
5.0822
g/cm³
体积
2,363.02
ų
晶胞参数 a
12.0735
Å
晶胞参数 b
13.7761
Å
晶胞参数 c
14.2426
Å
α 角
89.14
°
β 角
93.94
°
γ 角
89.82
°
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
-0.03644
eV/atom
能量/原子
-13.11159
eV/atom
凸包距离
0.4098
eV/atom
未修正能量
-3.7863
eV/atom
体积/原子
23.63
ų
c/a 比
1.1797
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-1245314
参考引用
The crystal structure and related material properties of GaAs were obtained from the Materials Project database (MP-ID: mp-1245314, 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 12.07351306
_cell_length_b 13.77612992
_cell_length_c 14.24261395
_cell_angle_alpha 89.13740435
_cell_angle_beta 93.94344961
_cell_angle_gamma 89.82465601
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga50 As50'
_cell_volume 2363.02468990
_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 0.94912866 0.34168295 0.26585453 1.0
Ga Ga1 1 0.08701541 0.74423279 0.30802576 1.0
Ga Ga2 1 0.50524684 0.35647407 0.94475184 1.0
Ga Ga3 1 0.09421904 0.67320741 0.93130870 1.0
Ga Ga4 1 0.87662671 0.76708581 0.13052577 1.0
Ga Ga5 1 0.19345374 0.46394682 0.40378486 1.0
Ga Ga6 1 0.12071150 0.30897664 0.49286276 1.0
Ga Ga7 1 0.71903150 0.48622079 0.87977653 1.0
Ga Ga8 1 0.71269032 0.21025216 0.42211211 1.0
Ga Ga9 1 0.89394311 0.00204870 0.08767455 1.0
Ga Ga10 1 0.95999183 0.48140743 0.55392707 1.0
Ga Ga11 1 0.89457463 0.57801514 0.04770253 1.0
Ga Ga12 1 0.40315269 0.19122107 0.81278615 1.0
Ga Ga13 1 0.01032132 0.12284997 0.18314183 1.0
Ga Ga14 1 0.69434499 0.81947333 0.58475551 1.0
Ga Ga15 1 0.08574150 0.84478520 0.79481581 1.0
Ga Ga16 1 0.48662975 0.39137474 0.42418436 1.0
Ga Ga17 1 0.63942421 0.06045764 0.33993706 1.0
Ga Ga18 1 0.55223351 0.95266028 0.55072887 1.0
Ga Ga19 1 0.09703250 0.10195440 0.55174360 1.0
Ga Ga20 1 0.20852044 0.27139776 0.78831957 1.0
Ga Ga21 1 0.84218162 0.03499637 0.84237667 1.0
Ga Ga22 1 0.94939447 0.71298550 0.60497255 1.0
Ga Ga23 1 0.02268768 0.52253310 0.28546582 1.0
Ga Ga24 1 0.24550736 0.31142303 0.29721420 1.0
Ga Ga25 1 0.62002762 0.20708909 0.20283159 1.0
Ga Ga26 1 0.37636959 0.65270233 0.04734985 1.0
Ga Ga27 1 0.02590626 0.08366314 0.75969560 1.0
Ga Ga28 1 0.21652837 0.01117073 0.28056003 1.0
Ga Ga29 1 0.86328247 0.04795097 0.62173182 1.0
Ga Ga30 1 0.08688544 0.64990126 0.12464991 1.0
Ga Ga31 1 0.46643565 0.20363238 0.63541848 1.0
Ga Ga32 1 0.69521648 0.62285072 0.10716497 1.0
Ga Ga33 1 0.53493703 0.63864163 0.41394024 1.0
Ga Ga34 1 0.51126427 0.74155797 0.26776679 1.0
Ga Ga35 1 0.28498618 0.72547984 0.37776391 1.0
Ga Ga36 1 0.45422474 0.60659756 0.86011310 1.0
Ga Ga37 1 0.79876082 0.76943822 0.83217064 1.0
Ga Ga38 1 0.06321925 0.37913878 0.99359756 1.0
Ga Ga39 1 0.10371285 0.63179342 0.49591559 1.0
Ga Ga40 1 0.28353623 0.57169181 0.26534636 1.0
Ga Ga41 1 0.13052997 0.66358067 0.73034368 1.0
Ga Ga42 1 0.47810106 0.39404174 0.68374265 1.0
Ga Ga43 1 0.38664541 0.91661168 0.11828953 1.0
Ga Ga44 1 0.62933436 0.26327618 0.83479620 1.0
Ga Ga45 1 0.85615470 0.19302105 0.96328955 1.0
Ga Ga46 1 0.14680476 0.07066757 0.97111047 1.0
Ga Ga47 1 0.11864200 0.48704262 0.84146503 1.0
Ga Ga48 1 0.22607399 0.50662614 0.65983389 1.0
Ga Ga49 1 0.60550374 0.98104088 0.96786623 1.0
As As50 1 0.34500811 0.30534877 0.03303090 1.0
As As51 1 0.81632549 0.96337569 0.36354634 1.0
As As52 1 0.36314149 0.49867774 0.52658333 1.0
As As53 1 0.92102197 0.23802294 0.41166360 1.0
As As54 1 0.98220111 0.07850475 0.35616880 1.0
As As55 1 0.21854204 0.12526223 0.13309248 1.0
As As56 1 0.53831156 0.75463214 0.09996956 1.0
As As57 1 0.68236897 0.49063113 0.24074898 1.0
As As58 1 0.10369360 0.29062647 0.15670067 1.0
As As59 1 0.58362939 0.00840037 0.15069084 1.0
As As60 1 0.83979207 0.38240714 0.00824921 1.0
As As61 1 0.37724342 0.87975656 0.31089678 1.0
As As62 1 0.59290715 0.72955513 0.79982293 1.0
As As63 1 0.35552180 0.26850834 0.49602184 1.0
As As64 1 0.22957073 0.99142011 0.81888285 1.0
As As65 1 0.46116012 0.01718142 0.40210515 1.0
As As66 1 0.05288368 0.21585618 0.89203004 1.0
As As67 1 0.64154050 0.08715407 0.79063316 1.0
As As68 1 0.61620613 0.16693882 0.01728825 1.0
As As69 1 0.22404694 0.15734776 0.40205834 1.0
As As70 1 0.67317274 0.36261356 0.50159090 1.0
As As71 1 0.89997587 0.67212161 0.30632810 1.0
As As72 1 0.39411462 0.67954349 0.52919875 1.0
As As73 1 0.87736140 0.86052563 0.69381601 1.0
As As74 1 0.64135177 0.10807653 0.61307184 1.0
As As75 1 0.62309785 0.65617557 0.64698106 1.0
As As76 1 0.76426466 0.34572575 0.16595357 1.0
As As77 1 0.24258655 0.52896644 0.09490173 1.0
As As78 1 0.51733405 0.89715107 0.76945780 1.0
As As79 1 0.72782476 0.59498734 0.48661606 1.0
As As80 1 0.30878786 0.06277726 0.67006587 1.0
As As81 1 0.82380209 0.74863529 0.45067216 1.0
As As82 1 0.42580888 0.29272125 0.19941385 1.0
As As83 1 0.79710795 0.45437125 0.40209208 1.0
As As84 1 0.17906805 0.82586917 0.09700386 1.0
As As85 1 0.35444269 0.45459204 0.80927519 1.0
As As86 1 0.38130323 0.89833149 0.63247047 1.0
As As87 1 0.39784752 0.89899739 0.90927011 1.0
As As88 1 0.47959410 0.45852637 0.25852661 1.0
As As89 1 0.57095477 0.52331161 0.99004448 1.0
As As90 1 0.76155668 0.91740440 0.19870045 1.0
As As91 1 0.30686293 0.73139495 0.89031989 1.0
As As92 1 0.88042543 0.60355079 0.85860594 1.0
As As93 1 0.08836419 0.36633500 0.66438148 1.0
As As94 1 0.82020972 0.57810011 0.67119683 1.0
As As95 1 0.05207889 0.90493388 0.97194852 1.0
As As96 1 0.68610738 0.39728985 0.72887884 1.0
As As97 1 0.40869925 0.13839249 0.99021755 1.0
As As98 1 0.05945756 0.89877376 0.21323001 1.0
As As99 1 0.79101974 0.89874736 0.95806324 1.0