GaAs

传统材料 TRA

MP-ID: mp-1245274 · 空间群: P1 (#1)

Materials Project API

基础信息

化学式

GaAs

MP-ID

mp-1245274

元素数

位点数

100

密度

5.1186

g/cm³

体积

2,346.23

Å³

晶胞参数 a

13.7664

晶胞参数 b

12.7100

晶胞参数 c

13.5283

α 角

92.15

β 角

92.31

γ 角

96.82

空间群

点群

晶体系统

Triclinic

Bravais 格子

稳定性

堆积分数

能量属性

形成能/原子

-0.01821

eV/atom

能量/原子

-13.09337

eV/atom

凸包距离

0.4281

eV/atom

未修正能量

-3.7681

eV/atom

体积/原子

23.46

Å³

c/a 比

0.9827

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

总磁矩

0.0000

μB

磁有序

磁性位点数

磁化强度/体积

0.000000

μB/Å³

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

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）

aaacswde

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-1245274

参考引用

The crystal structure and related material properties of GaAs were obtained from the Materials Project database (MP-ID: mp-1245274, 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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# generated using pymatgen
data_GaAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.76635865
_cell_length_b   12.70999271
_cell_length_c   13.52826197
_cell_angle_alpha   92.14585441
_cell_angle_beta   92.31059652
_cell_angle_gamma   96.82493757
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaAs
_chemical_formula_sum   'Ga50 As50'
_cell_volume   2346.23138835
_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  0.12024896  0.42306587  0.93960927  1.0
  Ga  Ga1  1  0.88441342  0.62108789  0.62941520  1.0
  Ga  Ga2  1  0.95724414  0.24232381  0.62770773  1.0
  Ga  Ga3  1  0.36443114  0.16666979  0.79515588  1.0
  Ga  Ga4  1  0.99680630  0.31686387  0.80815286  1.0
  Ga  Ga5  1  0.88256342  0.63631738  0.92454824  1.0
  Ga  Ga6  1  0.82081119  0.34468860  0.04686512  1.0
  Ga  Ga7  1  0.72919514  0.58909267  0.01297250  1.0
  Ga  Ga8  1  0.48148804  0.71130338  0.31597586  1.0
  Ga  Ga9  1  0.11423983  0.37044806  0.14541877  1.0
  Ga  Ga10  1  0.99529148  0.59263524  0.33541435  1.0
  Ga  Ga11  1  0.54279508  0.82976657  0.96523269  1.0
  Ga  Ga12  1  0.79137412  0.15016129  0.41067787  1.0
  Ga  Ga13  1  0.93622473  0.82108724  0.58265225  1.0
  Ga  Ga14  1  0.59756359  0.79258058  0.78619922  1.0
  Ga  Ga15  1  0.84096083  0.22725280  0.19385766  1.0
  Ga  Ga16  1  0.71220367  0.63967194  0.48425300  1.0
  Ga  Ga17  1  0.84606105  0.68782043  0.35414523  1.0
  Ga  Ga18  1  0.76894970  0.99078019  0.68622287  1.0
  Ga  Ga19  1  0.54312494  0.21043185  0.32453334  1.0
  Ga  Ga20  1  0.35672338  0.44374355  0.81646067  1.0
  Ga  Ga21  1  0.36722817  0.22349004  0.39354200  1.0
  Ga  Ga22  1  0.08277058  0.83190736  0.47069268  1.0
  Ga  Ga23  1  0.54464909  0.74300344  0.13633214  1.0
  Ga  Ga24  1  0.08633522  0.70655613  0.74747276  1.0
  Ga  Ga25  1  0.51689078  0.48033063  0.37203996  1.0
  Ga  Ga26  1  0.35033834  0.92815313  0.52528283  1.0
  Ga  Ga27  1  0.67419834  0.98643607  0.05309964  1.0
  Ga  Ga28  1  0.17635318  0.67877743  0.03095987  1.0
  Ga  Ga29  1  0.97239818  0.10123653  0.20192603  1.0
  Ga  Ga30  1  0.50886503  0.01001283  0.34167027  1.0
  Ga  Ga31  1  0.54320265  0.33715841  0.56818003  1.0
  Ga  Ga32  1  0.75200388  0.74019110  0.70867369  1.0
  Ga  Ga33  1  0.28565160  0.58267795  0.30316544  1.0
  Ga  Ga34  1  0.79205587  0.38722299  0.56228194  1.0
  Ga  Ga35  1  0.39248090  0.66785925  0.93962786  1.0
  Ga  Ga36  1  0.60060612  0.56446091  0.22977201  1.0
  Ga  Ga37  1  0.68736121  0.52547636  0.65806271  1.0
  Ga  Ga38  1  0.31255976  0.41599424  0.10692934  1.0
  Ga  Ga39  1  0.76487603  0.17910864  0.82543009  1.0
  Ga  Ga40  1  0.35573405  0.44809290  0.55415470  1.0
  Ga  Ga41  1  0.64365877  0.43938389  0.82007699  1.0
  Ga  Ga42  1  0.23280854  0.69781997  0.53651299  1.0
  Ga  Ga43  1  0.25808313  0.26330112  0.97898424  1.0
  Ga  Ga44  1  0.43873197  0.73336845  0.55999689  1.0
  Ga  Ga45  1  0.94132716  0.34069760  0.44875834  1.0
  Ga  Ga46  1  0.54890808  0.08982010  0.94827959  1.0
  Ga  Ga47  1  0.82610530  0.00754286  0.93889152  1.0
  Ga  Ga48  1  0.31297327  0.78610377  0.36902806  1.0
  Ga  Ga49  1  0.12976232  0.86088726  0.02560111  1.0
  As  As50  1  0.36514099  0.11252732  0.98487382  1.0
  As  As51  1  0.98035418  0.03006850  0.63847984  1.0
  As  As52  1  0.32859404  0.86241792  0.79931737  1.0
  As  As53  1  0.28145331  0.03662837  0.37341428  1.0
  As  As54  1  0.19533800  0.85024106  0.65557086  1.0
  As  As55  1  0.54462651  0.25974148  0.83567203  1.0
  As  As56  1  0.81583793  0.38298120  0.30572150  1.0
  As  As57  1  0.12867414  0.74594204  0.31159935  1.0
  As  As58  1  0.71445259  0.84608505  0.53452994  1.0
  As  As59  1  0.74923264  0.68318596  0.18394129  1.0
  As  As60  1  0.21749288  0.58661984  0.86655266  1.0
  As  As61  1  0.23075395  0.02845111  0.08937383  1.0
  As  As62  1  0.31767446  0.62056654  0.12011788  1.0
  As  As63  1  0.35295319  0.38857967  0.29102647  1.0
  As  As64  1  0.41876849  0.00218115  0.70159326  1.0
  As  As65  1  0.54611187  0.86086619  0.45248610  1.0
  As  As66  1  0.95698791  0.54724928  0.78390128  1.0
  As  As67  1  0.58750679  0.98979327  0.77912748  1.0
  As  As68  1  0.20296459  0.44410108  0.43151566  1.0
  As  As69  1  0.99968978  0.63052491  0.07135036  1.0
  As  As70  1  0.76366080  0.18142549  0.61844683  1.0
  As  As71  1  0.01334774  0.55036134  0.51659808  1.0
  As  As72  1  0.25420903  0.55538957  0.66841889  1.0
  As  As73  1  0.72830509  0.87696282  0.20530883  1.0
  As  As74  1  0.64805447  0.35942576  0.41244476  1.0
  As  As75  1  0.12638219  0.02987324  0.52177614  1.0
  As  As76  1  0.01449176  0.80671077  0.16699369  1.0
  As  As77  1  0.09548926  0.15860710  0.06133360  1.0
  As  As78  1  0.42157740  0.71535705  0.74607271  1.0
  As  As79  1  0.59036436  0.18560035  0.67038458  1.0
  As  As80  1  0.66872591  0.39918612  0.13925264  1.0
  As  As81  1  0.85461860  0.82454966  0.86369980  1.0
  As  As82  1  0.08364692  0.30225354  0.33482193  1.0
  As  As83  1  0.52697293  0.56522855  0.54905726  1.0
  As  As84  1  0.08989057  0.03563845  0.79456891  1.0
  As  As85  1  0.56342076  0.22077533  0.13978872  1.0
  As  As86  1  0.84950166  0.88068189  0.41712051  1.0
  As  As87  1  0.50635092  0.46906519  0.07564952  1.0
  As  As88  1  0.95965443  0.47198329  0.17473618  1.0
  As  As89  1  0.03499443  0.85524410  0.86024318  1.0
  As  As90  1  0.10466832  0.10668011  0.34964698  1.0
  As  As91  1  0.55970699  0.57152916  0.92931268  1.0
  As  As92  1  0.36817143  0.25783643  0.57751569  1.0
  As  As93  1  0.21697987  0.27289106  0.79457869  1.0
  As  As94  1  0.88505247  0.93005223  0.11583683  1.0
  As  As95  1  0.67933905  0.10365457  0.21713389  1.0
  As  As96  1  0.11283129  0.42419696  0.59939516  1.0
  As  As97  1  0.81972661  0.38327614  0.86829239  1.0
  As  As98  1  0.98197803  0.13152618  0.90708396  1.0
  As  As99  1  0.35376278  0.93066927  0.23863043  1.0

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