GaAs
传统材料 TRAMP-ID: mp-1244999 · 空间群: P1 (#1)
基础信息
化学式
GaAs
MP-ID
mp-1244999
元素数
2
位点数
100
密度
5.1600
g/cm³
体积
2,327.41
ų
晶胞参数 a
12.9694
Å
晶胞参数 b
13.6310
Å
晶胞参数 c
13.1827
Å
α 角
87.61
°
β 角
88.35
°
γ 角
89.35
°
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
0.01402
eV/atom
能量/原子
-13.06114
eV/atom
凸包距离
0.4603
eV/atom
未修正能量
-3.7358
eV/atom
体积/原子
23.27
ų
c/a 比
1.0165
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-1244999
参考引用
The crystal structure and related material properties of GaAs were obtained from the Materials Project database (MP-ID: mp-1244999, 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_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.96934715
_cell_length_b 13.63101490
_cell_length_c 13.18272457
_cell_angle_alpha 87.61451738
_cell_angle_beta 88.34906229
_cell_angle_gamma 89.35110935
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga50 As50'
_cell_volume 2327.40696357
_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 0.51664554 0.45544856 0.93827361 1.0
Ga Ga1 1 0.29919319 0.62125282 0.10041775 1.0
Ga Ga2 1 0.63660864 0.40790337 0.21921948 1.0
Ga Ga3 1 0.05081116 0.87106004 0.91871206 1.0
Ga Ga4 1 0.80110256 0.71747013 0.04990895 1.0
Ga Ga5 1 0.13153869 0.37263698 0.66882411 1.0
Ga Ga6 1 0.58189142 0.26098294 0.40503486 1.0
Ga Ga7 1 0.02719478 0.64495125 0.80520950 1.0
Ga Ga8 1 0.90866498 0.04236174 0.65704396 1.0
Ga Ga9 1 0.97731034 0.62615393 -0.00030147 1.0
Ga Ga10 1 0.02135160 0.30704585 0.03805874 1.0
Ga Ga11 1 0.09902029 0.50241507 0.08491657 1.0
Ga Ga12 1 0.44172820 0.25092502 0.55852813 1.0
Ga Ga13 1 0.91887167 0.13193011 0.05839012 1.0
Ga Ga14 1 0.65760039 0.76021369 0.59946822 1.0
Ga Ga15 1 0.81337006 0.11432320 0.81941524 1.0
Ga Ga16 1 0.89127862 0.41215739 0.39706543 1.0
Ga Ga17 1 0.23137787 0.05796303 0.42088315 1.0
Ga Ga18 1 0.48920139 0.51991987 0.74652505 1.0
Ga Ga19 1 0.24655237 0.27477794 0.49570635 1.0
Ga Ga20 1 0.76871288 0.02760858 0.99515001 1.0
Ga Ga21 1 0.92734413 0.53752263 0.68217264 1.0
Ga Ga22 1 0.38715940 0.12605614 0.72601034 1.0
Ga Ga23 1 0.22996766 0.47571150 0.52792379 1.0
Ga Ga24 1 0.47482658 0.44368649 0.49042014 1.0
Ga Ga25 1 0.25193572 0.25701482 0.16539553 1.0
Ga Ga26 1 0.00427776 0.18142728 0.86540893 1.0
Ga Ga27 1 0.98258608 0.80657023 0.12994927 1.0
Ga Ga28 1 0.03401682 0.07599996 0.38924078 1.0
Ga Ga29 1 0.65794113 0.92112250 0.33071163 1.0
Ga Ga30 1 0.78052267 0.79291880 0.43172002 1.0
Ga Ga31 1 0.64482738 0.41051839 0.59500356 1.0
Ga Ga32 1 0.80548997 0.70038684 0.25579493 1.0
Ga Ga33 1 0.53342442 0.67220232 0.47310013 1.0
Ga Ga34 1 0.78090796 0.91146624 0.16249211 1.0
Ga Ga35 1 0.27639452 0.75992240 0.34328366 1.0
Ga Ga36 1 0.56114087 0.33280703 0.77235540 1.0
Ga Ga37 1 0.80419151 0.61612987 0.85573232 1.0
Ga Ga38 1 0.83703734 0.47709891 0.05413333 1.0
Ga Ga39 1 0.23942303 0.47812520 0.33502408 1.0
Ga Ga40 1 0.51097481 0.67253694 0.11256430 1.0
Ga Ga41 1 0.42244396 0.99974949 0.54593020 1.0
Ga Ga42 1 0.58740052 0.12633800 0.77983125 1.0
Ga Ga43 1 0.42306446 0.65162903 0.91539996 1.0
Ga Ga44 1 0.65862237 0.94579297 0.84799792 1.0
Ga Ga45 1 0.79767406 0.03678280 0.41347231 1.0
Ga Ga46 1 0.12771285 0.00993993 0.09512117 1.0
Ga Ga47 1 0.07889030 0.93806924 0.69160647 1.0
Ga Ga48 1 0.36956637 0.80403626 0.52733804 1.0
Ga Ga49 1 0.63607842 0.76101386 0.93540987 1.0
As As50 1 0.13047469 0.02467481 0.85857615 1.0
As As51 1 0.47122843 0.88368572 0.29980520 1.0
As As52 1 0.35317503 0.29719590 0.79761359 1.0
As As53 1 0.82439841 0.29333704 0.12863748 1.0
As As54 1 0.06261008 0.19922392 0.65534668 1.0
As As55 1 0.27018447 0.89334454 0.15301608 1.0
As As56 1 0.91061365 0.41989898 0.86166518 1.0
As As57 1 0.44919608 0.65298556 0.30104139 1.0
As As58 1 0.74539244 0.19585576 0.31004396 1.0
As As59 1 0.37526729 0.05130689 0.12963436 1.0
As As60 1 0.76294069 0.29951955 0.82454844 1.0
As As61 1 0.16285911 0.73194101 0.97575931 1.0
As As62 1 0.74219346 0.91272782 0.66917367 1.0
As As63 1 0.57358048 0.85478830 0.13267465 1.0
As As64 1 0.22360231 0.10173618 0.61534042 1.0
As As65 1 0.05185969 0.24851700 0.46913412 1.0
As As66 1 0.11434796 0.37131153 0.22749716 1.0
As As67 1 0.62794019 0.99916479 0.54114955 1.0
As As68 1 0.62486574 0.08759441 0.22442626 1.0
As As69 1 0.94841109 0.27403560 0.27453412 1.0
As As70 1 0.79877748 0.51376915 0.25830980 1.0
As As71 1 0.06243048 0.85990974 0.34584146 1.0
As As72 1 0.38376861 0.57743055 0.59423741 1.0
As As73 1 0.86130260 0.86567662 0.92453580 1.0
As As74 1 0.83535564 0.19304393 0.54709897 1.0
As As75 1 0.22778339 0.67551912 0.80616313 1.0
As As76 1 0.68732727 0.53604978 0.44351080 1.0
As As77 1 0.33405429 0.20764918 0.33291576 1.0
As As78 1 0.24774848 0.83196283 0.70045482 1.0
As As79 1 0.97671436 0.00351116 0.21963432 1.0
As As80 1 0.47004222 0.07311289 0.35073938 1.0
As As81 1 0.94139206 0.91625082 0.48546303 1.0
As As82 1 0.44016414 0.46991629 0.30265768 1.0
As As83 1 0.93437218 0.80751959 0.75419638 1.0
As As84 1 0.24305413 0.14349927 0.02451875 1.0
As As85 1 0.25187698 0.47646840 0.95666706 1.0
As As86 1 0.64722642 0.17150191 0.59179634 1.0
As As87 1 0.49372580 0.96933138 0.00251861 1.0
As As88 1 0.36805469 0.38899814 0.07567013 1.0
As As89 1 0.63513355 0.52923402 0.05787419 1.0
As As90 1 0.34461410 0.84363135 0.98192363 1.0
As As91 1 0.12759881 0.34947800 0.86538216 1.0
As As92 1 0.74452886 0.58649597 0.61622134 1.0
As As93 1 0.01977705 0.47538023 0.52713705 1.0
As As94 1 0.61458947 0.66257928 0.76923204 1.0
As As95 1 0.30779696 0.95609784 0.82483613 1.0
As As96 1 0.82091062 0.34693972 0.64893096 1.0
As As97 1 0.45817694 0.27036483 0.95176034 1.0
As As98 1 0.16223875 0.63103393 0.24762006 1.0
As As99 1 0.98938572 0.69528513 0.32834183 1.0