基础信息
化学式
SI3O10
MP-ID
mp-729020
元素数
3
位点数
112
密度
3.9673
g/cm³
体积
1,917.90
ų
晶胞参数 a
9.1644
Å
晶胞参数 b
9.9682
Å
晶胞参数 c
20.9946
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pna2_1
点群
mm2
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.42 | 10.4973 | 34.3 | (0,0,2) |
| 16.89 | 5.2487 | 3.4 | (0,0,4) |
| 17.80 | 4.9841 | 3.7 | (0,2,0) |
| 19.37 | 4.5822 | 34.5 | (2,0,0) |
| 19.72 | 4.5024 | 1.4 | (0,2,2) |
| 19.83 | 4.4768 | 8.7 | (2,0,1) |
| 21.16 | 4.1995 | 10.6 | (2,0,2) |
| 21.34 | 4.1634 | 19.0 | (2,1,0) |
| 21.76 | 4.0839 | 14.1 | (2,1,1) |
| 22.98 | 3.8701 | 1.9 | (2,1,2) |
| 22.98 | 3.8696 | 3.2 | (0,1,5) |
| 23.20 | 3.8335 | 4.3 | (2,0,3) |
| 24.63 | 3.6142 | 100.0 | (0,2,4) |
| 24.88 | 3.5781 | 11.5 | (2,1,3) |
| 27.34 | 3.2618 | 16.0 | (2,1,4) |
| 27.78 | 3.2115 | 9.3 | (2,2,2) |
| 29.39 | 3.0387 | 10.3 | (2,2,3) |
| 30.23 | 2.9564 | 3.8 | (2,1,5) |
| 31.23 | 2.8638 | 9.5 | (0,2,6) |
| 31.53 | 2.8377 | 37.0 | (2,2,4) |
| 32.19 | 2.7810 | 3.7 | (2,0,6) |
| 33.31 | 2.6899 | 1.7 | (2,3,0) |
| 33.45 | 2.6787 | 2.1 | (2,1,6) |
| 33.59 | 2.6681 | 2.8 | (2,3,1) |
能量属性
形成能/原子
-0.93211
eV/atom
能量/原子
-5.08847
eV/atom
凸包距离
0.0794
eV/atom
未修正能量
-4.5978
eV/atom
体积/原子
17.12
ų
c/a 比
2.2909
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
0.0269
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
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 · 0.714
元素家族
Metalloid-Nonmetal
溶质分数
0.286
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.7589
高熵判据（>1.0 视为高熵）
混合熵 ΔS
6.3098
J/mol·K
Ω 参数
0.0000
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
41.251%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3619
越小混合越稳定
VEC
4.357
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.000
kJ/mol 且负值为放热混合
熵归一化
0.6908
固溶体倾向
0
相趋势
IM
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-729020
参考引用
The crystal structure and related material properties of SI3O10 were obtained from the Materials Project database (MP-ID: mp-729020, 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_SI3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.16438100
_cell_length_b 9.96817800
_cell_length_c 20.99460700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SI3O10
_chemical_formula_sum 'S8 I24 O80'
_cell_volume 1917.90314011
_cell_formula_units_Z 8
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
S S0 1 0.77896000 0.18367600 0.24830000 1.0
S S1 1 0.22104000 0.68367700 0.75170000 1.0
S S2 1 0.72104000 0.68367700 0.74830000 1.0
S S3 1 0.27896000 0.18367600 0.25170000 1.0
S S4 1 0.92217200 0.66945700 0.26719400 1.0
S S5 1 0.07782800 0.16945700 0.73280600 1.0
S S6 1 0.57782800 0.16945700 0.76719400 1.0
S S7 1 0.42217200 0.66945700 0.23280600 1.0
I I8 1 0.74475100 0.67501200 0.00005500 1.0
I I9 1 0.25524900 0.17501200 0.99994500 1.0
I I10 1 0.75524900 0.17501200 0.50005500 1.0
I I11 1 0.24475100 0.67501200 0.49994500 1.0
I I12 1 0.75491500 0.17543700 0.00441400 1.0
I I13 1 0.24508500 0.67543700 0.99558600 1.0
I I14 1 0.74508500 0.67543700 0.50441400 1.0
I I15 1 0.25491500 0.17543700 0.49558600 1.0
I I16 1 0.62160200 0.92839400 0.89389500 1.0
I I17 1 0.37839800 0.42839400 0.10610500 1.0
I I18 1 0.87839800 0.42839400 0.39389500 1.0
I I19 1 0.12160200 0.92839400 0.60610500 1.0
I I20 1 0.12097500 0.92470900 0.88848200 1.0
I I21 1 0.87902500 0.42470900 0.11151800 1.0
I I22 1 0.37902500 0.42470900 0.38848200 1.0
I I23 1 0.62097500 0.92470900 0.61151800 1.0
I I24 1 0.75102500 0.41669400 0.87640900 1.0
I I25 1 0.24897500 0.91669400 0.12359100 1.0
I I26 1 0.74897500 0.91669400 0.37640900 1.0
I I27 1 0.25102500 0.41669400 0.62359100 1.0
I I28 1 0.72985000 0.92945900 0.12820800 1.0
I I29 1 0.27015000 0.42945900 0.87179200 1.0
I I30 1 0.77015000 0.42945900 0.62820800 1.0
I I31 1 0.22985000 0.92945900 0.37179200 1.0
O O32 1 0.81639200 0.92001000 0.89292500 1.0
O O33 1 0.18360800 0.42001000 0.10707500 1.0
O O34 1 0.68360800 0.42001000 0.39292500 1.0
O O35 1 0.31639200 0.92001000 0.60707500 1.0
O O36 1 0.58898900 0.05430400 0.95945400 1.0
O O37 1 0.41101100 0.55430400 0.04054600 1.0
O O38 1 0.91101100 0.55430400 0.45945400 1.0
O O39 1 0.08898900 0.05430400 0.54054600 1.0
O O40 1 0.58313400 0.77645200 0.94837600 1.0
O O41 1 0.41686600 0.27645200 0.05162400 1.0
O O42 1 0.91686600 0.27645200 0.44837600 1.0
O O43 1 0.08313400 0.77645200 0.55162400 1.0
O O44 1 0.07941400 0.79196800 0.95116500 1.0
O O45 1 0.92058600 0.29196800 0.04883500 1.0
O O46 1 0.42058600 0.29196800 0.45116500 1.0
O O47 1 0.57941400 0.79196800 0.54883500 1.0
O O48 1 0.31602700 0.91990800 0.88868500 1.0
O O49 1 0.68397300 0.41990800 0.11131500 1.0
O O50 1 0.18397300 0.41990800 0.38868500 1.0
O O51 1 0.81602700 0.91990800 0.61131500 1.0
O O52 1 0.08537700 0.07272400 0.94132500 1.0
O O53 1 0.91462300 0.57272400 0.05867500 1.0
O O54 1 0.41462300 0.57272400 0.44132500 1.0
O O55 1 0.58537700 0.07272400 0.55867500 1.0
O O56 1 0.82834800 0.00102000 0.05702700 1.0
O O57 1 0.17165200 0.50102000 0.94297300 1.0
O O58 1 0.67165200 0.50102000 0.55702700 1.0
O O59 1 0.32834800 0.00102000 0.44297300 1.0
O O60 1 0.67856400 0.76565100 0.08923200 1.0
O O61 1 0.32143600 0.26565100 0.91076800 1.0
O O62 1 0.82143600 0.26565100 0.58923200 1.0
O O63 1 0.17856400 0.76565100 0.41076800 1.0
O O64 1 0.81028300 0.58226700 0.91384100 1.0
O O65 1 0.18971700 0.08226700 0.08615900 1.0
O O66 1 0.68971700 0.08226700 0.41384100 1.0
O O67 1 0.31028300 0.58226700 0.58615900 1.0
O O68 1 0.67885500 0.34480600 0.95497800 1.0
O O69 1 0.32114500 0.84480600 0.04502200 1.0
O O70 1 0.82114500 0.84480600 0.45497800 1.0
O O71 1 0.17885500 0.34480600 0.54502200 1.0
O O72 1 0.44297400 0.51170500 0.87585500 1.0
O O73 1 0.55702600 0.01170500 0.12414500 1.0
O O74 1 0.05702600 0.01170500 0.37585500 1.0
O O75 1 0.94297400 0.51170500 0.62414500 1.0
O O76 1 0.07253900 0.84397100 0.12937100 1.0
O O77 1 0.92746100 0.34397100 0.87062900 1.0
O O78 1 0.42746100 0.34397100 0.62937100 1.0
O O79 1 0.57253900 0.84397100 0.37062900 1.0
O O80 1 0.83894800 0.17911600 0.18294800 1.0
O O81 1 0.16105200 0.67911600 0.81705200 1.0
O O82 1 0.66105200 0.67911600 0.68294800 1.0
O O83 1 0.33894800 0.17911600 0.31705200 1.0
O O84 1 0.88733400 0.23689000 0.29561900 1.0
O O85 1 0.11266600 0.73689000 0.70438100 1.0
O O86 1 0.61266600 0.73689000 0.79561900 1.0
O O87 1 0.38733400 0.23689000 0.20438100 1.0
O O88 1 0.72681500 0.04806600 0.26624800 1.0
O O89 1 0.27318500 0.54806600 0.73375200 1.0
O O90 1 0.77318500 0.54806600 0.76624800 1.0
O O91 1 0.22681500 0.04806600 0.23375200 1.0
O O92 1 0.66215300 0.28799100 0.25503600 1.0
O O93 1 0.33784700 0.78799100 0.74496400 1.0
O O94 1 0.83784700 0.78799100 0.75503600 1.0
O O95 1 0.16215300 0.28799100 0.24496400 1.0
O O96 1 0.84775600 0.65218200 0.33044100 1.0
O O97 1 0.15224400 0.15218200 0.66955900 1.0
O O98 1 0.65224400 0.15218200 0.83044100 1.0
O O99 1 0.34775600 0.65218200 0.16955900 1.0
O O100 1 0.03422100 0.56204000 0.25816800 1.0
O O101 1 0.96577900 0.06204000 0.74183200 1.0
O O102 1 0.46577900 0.06204000 0.75816800 1.0
O O103 1 0.53422100 0.56204000 0.24183200 1.0
O O104 1 0.98179800 0.80515900 0.26280500 1.0
O O105 1 0.01820200 0.30515900 0.73719500 1.0
O O106 1 0.51820200 0.30515900 0.76280500 1.0
O O107 1 0.48179800 0.80515900 0.23719500 1.0
O O108 1 0.81735800 0.64163100 0.21385900 1.0
O O109 1 0.18264200 0.14163100 0.78614100 1.0
O O110 1 0.68264200 0.14163100 0.71385900 1.0
O O111 1 0.31735800 0.64163100 0.28614100 1.0
