基础信息
化学式
Si17CO34
MP-ID
mp-738361
元素数
3
位点数
104
密度
1.7125
g/cm³
体积
2,004.22
ų
晶胞参数 a
14.1521
Å
晶胞参数 b
14.1521
Å
晶胞参数 c
14.1521
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°
空间群
Fd-3m
点群
m-3m
晶体系统
Cubic
Bravais 格子
cF
稳定性
No
堆积分数
0.7405
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 |
|---|---|---|---|
| 7.65 | 11.5551 | 19.9 | (1,1,1) |
| 12.51 | 7.0760 | 45.5 | (2,1,1) |
| 14.68 | 6.0345 | 100.0 | (2,2,1) |
| 15.34 | 5.7776 | 56.3 | (2,2,2) |
| 17.73 | 5.0035 | 28.6 | (2,2,0) |
| 19.33 | 4.5915 | 18.4 | (3,2,2) |
| 21.75 | 4.0854 | 26.0 | (3,3,2) |
| 23.09 | 3.8517 | 70.4 | (3,3,3) |
| 25.17 | 3.5380 | 26.3 | (4,2,2) |
| 26.34 | 3.3830 | 65.1 | (4,3,2) |
| 26.73 | 3.3357 | 5.5 | (4,3,3) |
| 28.20 | 3.1645 | 9.8 | (4,3,1) |
| 29.26 | 3.0521 | 7.3 | (4,4,3) |
| 31.93 | 2.8025 | 2.6 | (5,3,3) |
| 34.42 | 2.6056 | 7.6 | (5,4,4) |
| 35.90 | 2.5018 | 1.4 | (4,4,0) |
| 36.76 | 2.4451 | 10.2 | (5,5,3) |
| 38.15 | 2.3587 | 18.4 | (6,3,3) |
| 38.97 | 2.3110 | 3.1 | (6,4,3) |
| 39.24 | 2.2958 | 1.7 | (6,4,4) |
| 40.31 | 2.2376 | 4.1 | (6,4,2) |
| 41.09 | 2.1968 | 4.1 | (6,5,4) |
| 44.35 | 2.0427 | 3.0 | (6,6,4) |
| 45.07 | 2.0115 | 4.4 | (7,4,4) |
能量属性
形成能/原子
-3.03643
eV/atom
能量/原子
-8.22281
eV/atom
凸包距离
0.1735
eV/atom
未修正能量
-7.7736
eV/atom
体积/原子
19.27
ų
c/a 比
1.0000
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
Yes
总磁矩
3.9424
μB
磁有序
FM
磁性位点数
2
磁化强度/体积
0.001970
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 · 0.654
元素家族
Metalloid-Nonmetal
溶质分数
0.346
间隙分数
0.346
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.7193
高熵判据（>1.0 视为高熵）
混合熵 ΔS
5.9803
J/mol·K
Ω 参数
15.7158
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
33.702%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7208
越小混合越稳定
VEC
4.000
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.251
kJ/mol 且负值为放热混合
熵归一化
0.6547
固溶体倾向
0
相趋势
IM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-738361
参考引用
The crystal structure and related material properties of Si17CO34 were obtained from the Materials Project database (MP-ID: mp-738361, 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_Si17CO34
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.15207330
_cell_length_b 14.15207330
_cell_length_c 14.15207330
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si17CO34
_chemical_formula_sum 'Si34 C2 O68'
_cell_volume 2004.21916342
_cell_formula_units_Z 2
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
Si Si0 1 0.50000000 0.50000000 0.50000000 1.0
Si Si1 1 0.75000000 0.75000000 0.75000000 1.0
Si Si2 1 0.77677700 0.40774100 0.40774100 1.0
Si Si3 1 0.40774100 0.77677700 0.40774100 1.0
Si Si4 1 0.40774100 0.40774100 0.77677700 1.0
Si Si5 1 0.40774100 0.40774100 0.40774100 1.0
Si Si6 1 0.47322300 0.84225900 0.84225900 1.0
Si Si7 1 0.84225900 0.47322300 0.84225900 1.0
Si Si8 1 0.84225900 0.84225900 0.47322300 1.0
Si Si9 1 0.84225900 0.84225900 0.84225900 1.0
Si Si10 1 0.86058500 0.25432500 0.25432500 1.0
Si Si11 1 0.25432500 0.86058500 0.63076500 1.0
Si Si12 1 0.25432500 0.63076500 0.86058500 1.0
Si Si13 1 0.63076500 0.25432500 0.25432500 1.0
Si Si14 1 0.25432500 0.25432500 0.86058500 1.0
Si Si15 1 0.86058500 0.63076500 0.25432500 1.0
Si Si16 1 0.63076500 0.86058500 0.25432500 1.0
Si Si17 1 0.25432500 0.25432500 0.63076500 1.0
Si Si18 1 0.25432500 0.86058500 0.25432500 1.0
Si Si19 1 0.63076500 0.25432500 0.86058500 1.0
Si Si20 1 0.86058500 0.25432500 0.63076500 1.0
Si Si21 1 0.25432500 0.63076500 0.25432500 1.0
Si Si22 1 0.38941500 0.99567500 0.99567500 1.0
Si Si23 1 0.99567500 0.38941500 0.61923500 1.0
Si Si24 1 0.99567500 0.61923500 0.38941500 1.0
Si Si25 1 0.61923500 0.99567500 0.99567500 1.0
Si Si26 1 0.99567500 0.99567500 0.38941500 1.0
Si Si27 1 0.38941500 0.61923500 0.99567500 1.0
Si Si28 1 0.61923500 0.38941500 0.99567500 1.0
Si Si29 1 0.99567500 0.99567500 0.61923500 1.0
Si Si30 1 0.99567500 0.38941500 0.99567500 1.0
Si Si31 1 0.61923500 0.99567500 0.38941500 1.0
Si Si32 1 0.38941500 0.99567500 0.61923500 1.0
Si Si33 1 0.99567500 0.61923500 0.99567500 1.0
C C34 1 0.25000000 0.25000000 0.25000000 1.0
C C35 1 0.00000000 0.00000000 0.00000000 1.0
O O36 1 0.63842000 0.45386000 0.45386000 1.0
O O37 1 0.45386000 0.63842000 0.45386000 1.0
O O38 1 0.45386000 0.45386000 0.63842000 1.0
O O39 1 0.45386000 0.45386000 0.45386000 1.0
O O40 1 0.61158000 0.79614000 0.79614000 1.0
O O41 1 0.79614000 0.61158000 0.79614000 1.0
O O42 1 0.79614000 0.79614000 0.61158000 1.0
O O43 1 0.79614000 0.79614000 0.79614000 1.0
O O44 1 0.82003100 0.33086500 0.33086500 1.0
O O45 1 0.33086500 0.82003100 0.51823800 1.0
O O46 1 0.33086500 0.51823800 0.82003100 1.0
O O47 1 0.51823800 0.33086500 0.33086500 1.0
O O48 1 0.33086500 0.33086500 0.82003100 1.0
O O49 1 0.82003100 0.51823800 0.33086500 1.0
O O50 1 0.51823800 0.82003100 0.33086500 1.0
O O51 1 0.33086500 0.33086500 0.51823800 1.0
O O52 1 0.33086500 0.82003100 0.33086500 1.0
O O53 1 0.51823800 0.33086500 0.82003100 1.0
O O54 1 0.82003100 0.33086500 0.51823800 1.0
O O55 1 0.33086500 0.51823800 0.33086500 1.0
O O56 1 0.42996900 0.91913500 0.91913500 1.0
O O57 1 0.91913500 0.42996900 0.73176200 1.0
O O58 1 0.91913500 0.73176200 0.42996900 1.0
O O59 1 0.73176200 0.91913500 0.91913500 1.0
O O60 1 0.91913500 0.91913500 0.42996900 1.0
O O61 1 0.42996900 0.73176200 0.91913500 1.0
O O62 1 0.73176200 0.42996900 0.91913500 1.0
O O63 1 0.91913500 0.91913500 0.73176200 1.0
O O64 1 0.91913500 0.42996900 0.91913500 1.0
O O65 1 0.73176200 0.91913500 0.42996900 1.0
O O66 1 0.42996900 0.91913500 0.73176200 1.0
O O67 1 0.91913500 0.73176200 0.91913500 1.0
O O68 1 0.74820200 0.25179800 0.25179800 1.0
O O69 1 0.25179800 0.74820200 0.74820200 1.0
O O70 1 0.25179800 0.25179800 0.74820200 1.0
O O71 1 0.74820200 0.74820200 0.25179800 1.0
O O72 1 0.25179800 0.74820200 0.25179800 1.0
O O73 1 0.74820200 0.25179800 0.74820200 1.0
O O74 1 0.50179800 0.99820200 0.99820200 1.0
O O75 1 0.99820200 0.50179800 0.50179800 1.0
O O76 1 0.99820200 0.99820200 0.50179800 1.0
O O77 1 0.50179800 0.50179800 0.99820200 1.0
O O78 1 0.99820200 0.50179800 0.99820200 1.0
O O79 1 0.50179800 0.99820200 0.50179800 1.0
O O80 1 0.93896900 0.31103100 0.12500000 1.0
O O81 1 0.31103100 0.93896900 0.62500000 1.0
O O82 1 0.12500000 0.62500000 0.93896900 1.0
O O83 1 0.62500000 0.12500000 0.31103100 1.0
O O84 1 0.31103100 0.12500000 0.93896900 1.0
O O85 1 0.93896900 0.62500000 0.31103100 1.0
O O86 1 0.62500000 0.93896900 0.12500000 1.0
O O87 1 0.12500000 0.31103100 0.62500000 1.0
O O88 1 0.12500000 0.93896900 0.31103100 1.0
O O89 1 0.62500000 0.31103100 0.93896900 1.0
O O90 1 0.93896900 0.12500000 0.62500000 1.0
O O91 1 0.31103100 0.62500000 0.12500000 1.0
O O92 1 0.93896900 0.12500000 0.31103100 1.0
O O93 1 0.31103100 0.62500000 0.93896900 1.0
O O94 1 0.12500000 0.93896900 0.62500000 1.0
O O95 1 0.62500000 0.31103100 0.12500000 1.0
O O96 1 0.31103100 0.93896900 0.12500000 1.0
O O97 1 0.93896900 0.31103100 0.62500000 1.0
O O98 1 0.62500000 0.12500000 0.93896900 1.0
O O99 1 0.12500000 0.62500000 0.31103100 1.0
O O100 1 0.12500000 0.31103100 0.93896900 1.0
O O101 1 0.62500000 0.93896900 0.31103100 1.0
O O102 1 0.93896900 0.62500000 0.12500000 1.0
O O103 1 0.31103100 0.12500000 0.62500000 1.0
