SnO2
传统材料 TRAMP-ID: mp-1245282 · 空间群: P1 (#1)
基础信息
化学式
SnO2
MP-ID
mp-1245282
元素数
2
位点数
102
密度
5.8481
g/cm³
体积
1,454.97
ų
晶胞参数 a
11.6463
Å
晶胞参数 b
11.6921
Å
晶胞参数 c
10.8082
Å
α 角
88.72
°
β 角
97.75
°
γ 角
86.56
°
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
-1.60445
eV/atom
能量/原子
-6.23961
eV/atom
凸包距离
0.5030
eV/atom
未修正能量
-5.9296
eV/atom
体积/原子
14.26
ų
c/a 比
0.9280
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 · 0.667
元素家族
N/A
溶质分数
0.333
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.503
家族
Binary Alloy
基质元素
O · 0.667
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-1245282
参考引用
The crystal structure and related material properties of SnO2 were obtained from the Materials Project database (MP-ID: mp-1245282, 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_SnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.64624599
_cell_length_b 11.69206890
_cell_length_c 10.80818087
_cell_angle_alpha 88.71813953
_cell_angle_beta 97.75200325
_cell_angle_gamma 86.55873670
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnO2
_chemical_formula_sum 'Sn34 O68'
_cell_volume 1454.96584088
_cell_formula_units_Z 34
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
Sn Sn0 1 0.23840869 0.47802176 0.64183971 1.0
Sn Sn1 1 0.04349569 0.71648728 0.17786491 1.0
Sn Sn2 1 0.32832415 0.73866922 0.81690029 1.0
Sn Sn3 1 0.95629828 0.05275173 0.55610493 1.0
Sn Sn4 1 0.02900137 0.27595482 0.82669951 1.0
Sn Sn5 1 0.79249713 0.15533222 0.76434146 1.0
Sn Sn6 1 0.71634565 0.70697052 0.20056873 1.0
Sn Sn7 1 0.20937997 0.47247549 0.21404616 1.0
Sn Sn8 1 0.00302059 0.80258843 0.81254022 1.0
Sn Sn9 1 0.92319803 0.64539755 0.48546779 1.0
Sn Sn10 1 0.12209418 0.52314854 0.91065251 1.0
Sn Sn11 1 0.55131604 0.51739294 0.76281010 1.0
Sn Sn12 1 0.67896248 0.91763092 0.91361067 1.0
Sn Sn13 1 0.40617864 0.92664270 0.05559411 1.0
Sn Sn14 1 0.70333241 0.93748341 0.47228412 1.0
Sn Sn15 1 0.15231016 0.01728857 0.80718798 1.0
Sn Sn16 1 0.49235004 0.81269022 0.60872657 1.0
Sn Sn17 1 0.33816042 0.66888800 0.37220211 1.0
Sn Sn18 1 0.40989223 0.30730807 0.52020922 1.0
Sn Sn19 1 0.99067726 0.01945661 0.06238306 1.0
Sn Sn20 1 0.79524089 0.66742288 0.94290975 1.0
Sn Sn21 1 0.56626595 0.47954171 0.29888175 1.0
Sn Sn22 1 0.86994966 0.33494507 0.40312100 1.0
Sn Sn23 1 0.15046668 0.78672214 0.51297424 1.0
Sn Sn24 1 0.08378947 0.18318757 0.29312014 1.0
Sn Sn25 1 0.79510662 0.47373843 0.66897942 1.0
Sn Sn26 1 0.38965430 0.02381350 0.33060991 1.0
Sn Sn27 1 0.59380702 0.30631509 0.01849013 1.0
Sn Sn28 1 0.58373529 0.21359311 0.32141056 1.0
Sn Sn29 1 0.47289655 0.09321991 0.82572426 1.0
Sn Sn30 1 0.25929119 0.22819297 0.07223494 1.0
Sn Sn31 1 0.88177603 0.41605142 0.09511040 1.0
Sn Sn32 1 0.26802226 0.03848361 0.57704751 1.0
Sn Sn33 1 0.78298220 0.01557017 0.21867855 1.0
O O34 1 0.22886268 0.08830205 0.38676609 1.0
O O35 1 0.05256156 0.15487459 0.69163922 1.0
O O36 1 -0.00317095 0.19631766 0.44904932 1.0
O O37 1 0.41426768 0.43493671 0.66027896 1.0
O O38 1 0.54220803 0.92900693 0.76193954 1.0
O O39 1 0.25030010 0.81936639 0.38292103 1.0
O O40 1 0.37892718 0.50117306 0.32019928 1.0
O O41 1 0.20843304 0.30080357 0.24173612 1.0
O O42 1 0.62897230 0.47273066 0.61329215 1.0
O O43 1 0.73656896 0.41699152 0.29304608 1.0
O O44 1 0.92897359 0.63485509 0.78448632 1.0
O O45 1 0.03396249 0.52944161 0.17058640 1.0
O O46 1 0.31870103 0.81978883 0.64362858 1.0
O O47 1 0.91191374 0.46714119 0.52726192 1.0
O O48 1 0.41502751 0.96340411 0.51122198 1.0
O O49 1 0.84661653 0.64048599 0.66375332 1.0
O O50 1 0.99495431 0.40475541 0.95498064 1.0
O O51 1 0.41206112 0.17053302 0.65048644 1.0
O O52 1 0.11077430 0.42006270 0.75149668 1.0
O O53 1 0.05699116 0.68176515 0.96767300 1.0
O O54 1 0.98260373 0.95696764 0.72236193 1.0
O O55 1 0.10301396 0.95845517 0.51833067 1.0
O O56 1 0.80933260 0.98154446 0.03972750 1.0
O O57 1 0.55588757 0.35237704 0.43723598 1.0
O O58 1 0.45317432 0.22396729 0.94382804 1.0
O O59 1 0.93185539 0.09772142 0.21451852 1.0
O O60 1 0.52777254 0.45050608 0.92396426 1.0
O O61 1 0.76459710 0.30903636 0.01062125 1.0
O O62 1 0.78584982 0.04632059 0.61951364 1.0
O O63 1 0.75480432 0.19695541 0.41766924 1.0
O O64 1 0.23847305 0.35687984 0.50830451 1.0
O O65 1 0.08474984 0.93682958 0.94802688 1.0
O O66 1 0.56476998 0.63312780 0.22002152 1.0
O O67 1 0.78581415 0.25811613 0.54167175 1.0
O O68 1 0.41806322 0.19863144 0.36884167 1.0
O O69 1 0.57845527 0.04310764 0.38193867 1.0
O O70 1 0.54860374 0.99329208 0.99991415 1.0
O O71 1 0.24035869 0.42190490 0.03820276 1.0
O O72 1 0.48348408 0.68478054 0.48342334 1.0
O O73 1 0.65652625 0.11525829 0.84526844 1.0
O O74 1 0.02890502 0.70871996 0.37073187 1.0
O O75 1 0.02535227 0.73496822 0.61196772 1.0
O O76 1 0.21836540 0.64866805 0.21059669 1.0
O O77 1 0.49027455 0.68354453 0.75970101 1.0
O O78 1 0.04321132 0.88574143 0.18405105 1.0
O O79 1 0.36401596 0.08859707 0.14271411 1.0
O O80 1 0.41856142 0.87961883 0.23622155 1.0
O O81 1 0.66561439 0.15192983 0.18035201 1.0
O O82 1 0.33073524 0.00373863 0.88056185 1.0
O O83 1 0.82071231 0.82095145 0.85075670 1.0
O O84 1 0.52444855 0.34435897 0.18002878 1.0
O O85 1 0.37636764 0.77026076 0.99306295 1.0
O O86 1 0.69927405 0.87479726 0.26676266 1.0
O O87 1 0.93234276 0.14399221 0.90214336 1.0
O O88 1 0.85584841 0.31966640 0.74836252 1.0
O O89 1 0.76557902 0.55128696 0.08326470 1.0
O O90 1 0.17117460 0.82798262 0.78615372 1.0
O O91 1 0.18447262 0.19369541 0.89684762 1.0
O O92 1 0.25079938 0.58395739 0.80212253 1.0
O O93 1 0.73065383 0.54395392 0.82695018 1.0
O O94 1 0.96255810 0.33170055 0.25444587 1.0
O O95 1 0.66134377 0.81828919 0.58020434 1.0
O O96 1 0.86882615 0.73462258 0.11718127 1.0
O O97 1 0.77336714 0.65673976 0.38152397 1.0
O O98 1 0.22986770 0.61413511 0.51755356 1.0
O O99 1 0.11588355 0.13709464 0.11905971 1.0
O O100 1 0.85713810 0.96858128 0.41377008 1.0
O O101 1 0.65641120 0.76181648 0.00178606 1.0