In2O3
传统材料 TRAMP-ID: mp-1244879 · 空间群: P1 (#1)
基础信息
化学式
In2O3
MP-ID
mp-1244879
元素数
2
位点数
100
密度
6.0248
g/cm³
体积
1,530.42
ų
晶胞参数 a
11.3822
Å
晶胞参数 b
11.7549
Å
晶胞参数 c
11.5458
Å
α 角
97.06
°
β 角
91.64
°
γ 角
92.73
°
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
-1.37057
eV/atom
能量/原子
-5.44302
eV/atom
凸包距离
0.6235
eV/atom
未修正能量
-5.3464
eV/atom
体积/原子
15.30
ų
c/a 比
1.0144
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
O · 0.600
元素家族
N/A
溶质分数
0.400
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.467
家族
Binary Alloy
基质元素
O · 0.600
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-1244879
参考引用
The crystal structure and related material properties of In2O3 were obtained from the Materials Project database (MP-ID: mp-1244879, 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_In2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.38218930
_cell_length_b 11.75486271
_cell_length_c 11.54581918
_cell_angle_alpha 97.05760636
_cell_angle_beta 91.63779507
_cell_angle_gamma 92.73019532
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2O3
_chemical_formula_sum 'In40 O60'
_cell_volume 1530.41630526
_cell_formula_units_Z 20
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
In In0 1 0.77762755 0.49282845 0.31089294 1.0
In In1 1 0.25184158 0.31439063 0.08396214 1.0
In In2 1 0.19583241 0.72755756 0.78841323 1.0
In In3 1 0.13052761 0.31299229 0.77270232 1.0
In In4 1 0.09846143 0.57151904 0.97784543 1.0
In In5 1 0.60759427 0.11586643 0.66641904 1.0
In In6 1 0.41097212 0.20666304 0.88277628 1.0
In In7 1 0.58803811 0.88460252 0.19480378 1.0
In In8 1 0.29932075 0.76792263 0.09180865 1.0
In In9 1 0.63154191 0.21745243 0.41165782 1.0
In In10 1 0.34675270 0.93733486 0.69340191 1.0
In In11 1 0.59222961 0.30216444 0.12431233 1.0
In In12 1 0.70782121 0.37317504 0.76150356 1.0
In In13 1 0.85667444 0.09714743 0.20106663 1.0
In In14 1 0.38480482 0.02487334 0.07516690 1.0
In In15 1 0.89652406 0.33604115 0.07397899 1.0
In In16 1 0.66871901 0.05645367 0.95910451 1.0
In In17 1 0.97275584 0.04870135 0.48734659 1.0
In In18 1 0.34419961 0.97930419 0.39134145 1.0
In In19 1 0.70271697 0.58233193 0.62501339 1.0
In In20 1 0.12017091 0.02919878 0.94025332 1.0
In In21 1 0.41681113 0.64344708 0.61124628 1.0
In In22 1 0.10172361 0.88177772 0.22403131 1.0
In In23 1 0.89774492 0.14645185 0.75171642 1.0
In In24 1 0.40952353 0.42979591 0.34435841 1.0
In In25 1 0.39083486 0.52460520 0.98446020 1.0
In In26 1 0.16910386 0.49945603 0.53961180 1.0
In In27 1 0.96756604 0.87109103 0.74327245 1.0
In In28 1 0.71600801 0.58596025 0.01098985 1.0
In In29 1 0.88873394 0.31552226 0.52039979 1.0
In In30 1 0.11679870 0.77550740 0.50401267 1.0
In In31 1 0.83070054 0.80331598 0.31073901 1.0
In In32 1 0.03574515 0.56995855 0.23808422 1.0
In In33 1 0.07441754 0.27818692 0.30050017 1.0
In In34 1 0.95339881 0.56030534 0.74215296 1.0
In In35 1 0.53639165 0.76974951 0.86859640 1.0
In In36 1 0.60451532 0.82256304 0.51548716 1.0
In In37 1 0.43684041 0.33079584 0.63622978 1.0
In In38 1 0.33456772 0.65529310 0.32565559 1.0
In In39 1 0.82556593 0.85074569 0.01879652 1.0
O O40 1 0.46329084 0.85477976 0.04209206 1.0
O O41 1 0.52277665 0.14318948 0.03010731 1.0
O O42 1 0.86715249 0.32302967 0.87132008 1.0
O O43 1 0.27719454 0.82268318 0.28444731 1.0
O O44 1 0.06214283 0.16430071 0.84857235 1.0
O O45 1 0.75731654 0.21297406 0.08924215 1.0
O O46 1 0.74719333 0.70752693 0.48849913 1.0
O O47 1 0.71718232 0.98780187 0.11654297 1.0
O O48 1 0.05895448 0.36790242 0.46479996 1.0
O O49 1 0.24898907 0.92484282 0.53446732 1.0
O O50 1 0.84617509 0.13395141 0.38564773 1.0
O O51 1 0.94715891 0.40590930 0.25660829 1.0
O O52 1 0.99834697 0.72402390 0.63471857 1.0
O O53 1 0.77102587 0.55047136 0.82502829 1.0
O O54 1 0.26868168 0.65094697 0.93242350 1.0
O O55 1 0.49526010 0.18282762 0.52629795 1.0
O O56 1 0.43325819 0.35782001 0.02852181 1.0
O O57 1 0.23899224 0.35068752 0.25947443 1.0
O O58 1 0.96581918 0.39403016 0.82844661 1.0
O O59 1 0.55067364 0.26506429 0.78050608 1.0
O O60 1 0.00441835 0.19285413 0.13532038 1.0
O O61 1 0.12613371 0.48439225 0.71620970 1.0
O O62 1 0.99978047 0.20988881 0.61649363 1.0
O O63 1 0.95710279 0.50743275 0.06273502 1.0
O O64 1 0.18707861 0.04811229 0.30762077 1.0
O O65 1 0.88659709 0.64008315 0.30532041 1.0
O O66 1 0.52103034 0.95881895 0.60613013 1.0
O O67 1 0.89836021 0.98443095 0.63562739 1.0
O O68 1 0.67084368 0.60050814 0.43478972 1.0
O O69 1 0.30791812 0.27630700 0.74910082 1.0
O O70 1 0.20772392 0.42313314 0.96123151 1.0
O O71 1 0.70639562 0.45494930 0.12926542 1.0
O O72 1 0.58782013 0.71163902 0.67459639 1.0
O O73 1 0.11308994 0.12294170 0.38392743 1.0
O O74 1 0.41905927 0.02961309 0.84118978 1.0
O O75 1 0.38009738 0.62457302 0.14983910 1.0
O O76 1 0.72233535 0.74674576 0.13139784 1.0
O O77 1 0.67490925 0.88578664 0.36116767 1.0
O O78 1 0.15539691 0.61534421 0.38737748 1.0
O O79 1 0.35471488 0.46139138 0.54452632 1.0
O O80 1 0.94438548 0.94412407 0.91699817 1.0
O O81 1 0.44075354 0.73572541 0.46631495 1.0
O O82 1 0.58386076 0.44677625 0.64956592 1.0
O O83 1 0.75311190 0.35216268 0.40106736 1.0
O O84 1 0.16144361 0.90766074 0.78405822 1.0
O O85 1 0.68812523 0.87497402 0.89240603 1.0
O O86 1 0.85254924 0.48577993 0.60051321 1.0
O O87 1 0.00602473 0.87264575 0.39899374 1.0
O O88 1 0.26925104 0.14726878 0.00637547 1.0
O O89 1 0.52217368 0.29609583 0.29024765 1.0
O O90 1 0.75011128 0.23682312 0.62413542 1.0
O O91 1 0.54390819 0.60472262 0.92954175 1.0
O O92 1 0.38211361 0.77650683 0.76267792 1.0
O O93 1 0.03031415 0.68666064 0.86806389 1.0
O O94 1 0.72962543 0.10795837 0.80841214 1.0
O O95 1 0.22900066 0.67070482 0.60858315 1.0
O O96 1 0.92473449 0.91416648 0.18334840 1.0
O O97 1 0.45759852 0.00933034 0.25264325 1.0
O O98 1 0.11459465 0.69829798 0.13855253 1.0
O O99 1 0.20945023 0.92692332 0.06799080 1.0