基础信息
化学式
SiNiO4
MP-ID
mp-1364379
元素数
3
位点数
72
密度
3.8732
g/cm³
体积
775.71
ų
晶胞参数 a
10.0255
Å
晶胞参数 b
10.0255
Å
晶胞参数 c
10.0255
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
Ia-3d
点群
m-3m
晶体系统
Cubic
Bravais 格子
cI
稳定性
No
堆积分数
0.6802
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 |
|---|---|---|---|
| 18.78 | 4.7261 | 18.0 | (1,1,0) |
| 21.71 | 4.0929 | 69.1 | (2,0,0) |
| 28.86 | 3.0939 | 9.3 | (2,1,0) |
| 30.90 | 2.8941 | 12.3 | (2,2,-2) |
| 34.65 | 2.5886 | 100.0 | (3,1,-1) |
| 36.40 | 2.4681 | 4.2 | (2,1,1) |
| 38.08 | 2.3630 | 10.0 | (2,2,0) |
| 39.70 | 2.2703 | 10.0 | (3,1,0) |
| 42.78 | 2.1136 | 20.2 | (3,2,-1) |
| 44.26 | 2.0465 | 12.9 | (4,0,0) |
| 48.47 | 1.8780 | 24.7 | (3,2,0) |
| 49.82 | 1.8304 | 3.8 | (4,2,-2) |
| 53.70 | 1.7069 | 2.1 | (4,2,-1) |
| 54.95 | 1.6709 | 23.9 | (2,2,2) |
| 57.40 | 1.6054 | 47.3 | (5,1,-1) |
| 58.60 | 1.5754 | 7.8 | (4,1,1) |
| 59.78 | 1.5470 | 20.5 | (4,2,0) |
| 64.38 | 1.4471 | 6.0 | (4,4,-4) |
| 68.81 | 1.3643 | 2.7 | (4,4,-2) |
| 68.81 | 1.3643 | 4.3 | (6,2,-4) |
| 69.90 | 1.3457 | 1.0 | (4,3,0) |
| 73.12 | 1.2943 | 2.8 | (6,2,-2) |
| 75.23 | 1.2631 | 25.0 | (5,3,-1) |
| 76.28 | 1.2483 | 1.9 | (3,3,2) |
能量属性
形成能/原子
-1.52209
eV/atom
能量/原子
-6.68831
eV/atom
凸包距离
0.5294
eV/atom
未修正能量
-5.8068
eV/atom
体积/原子
10.77
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
48.0000
μB
磁有序
FM
磁性位点数
60
磁化强度/体积
0.061880
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
0.167
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.426
家族
Interstitial 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-1364379
参考引用
The crystal structure and related material properties of SiNiO4 were obtained from the Materials Project database (MP-ID: mp-1364379, 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_SiNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.02551537
_cell_length_b 10.02551537
_cell_length_c 10.02551537
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiNiO4
_chemical_formula_sum 'Si12 Ni12 O48'
_cell_volume 775.70792994
_cell_formula_units_Z 12
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 0.12500000 0.87500000 0.25000000 1.0
Si Si1 1 0.25000000 0.12500000 0.87500000 1.0
Si Si2 1 0.75000000 0.37500000 0.62500000 1.0
Si Si3 1 0.62500000 0.37500000 0.25000000 1.0
Si Si4 1 0.62500000 0.75000000 0.37500000 1.0
Si Si5 1 0.37500000 0.62500000 0.75000000 1.0
Si Si6 1 0.12500000 0.75000000 0.87500000 1.0
Si Si7 1 0.75000000 0.87500000 0.12500000 1.0
Si Si8 1 0.87500000 0.25000000 0.12500000 1.0
Si Si9 1 0.37500000 0.25000000 0.62500000 1.0
Si Si10 1 0.25000000 0.62500000 0.37500000 1.0
Si Si11 1 0.87500000 0.12500000 0.75000000 1.0
Ni Ni12 1 0.87500000 0.62500000 0.25000000 1.0
Ni Ni13 1 0.62500000 0.25000000 0.87500000 1.0
Ni Ni14 1 0.87500000 0.75000000 0.62500000 1.0
Ni Ni15 1 0.75000000 0.62500000 0.87500000 1.0
Ni Ni16 1 0.25000000 0.87500000 0.62500000 1.0
Ni Ni17 1 0.62500000 0.87500000 0.75000000 1.0
Ni Ni18 1 0.12500000 0.37500000 0.75000000 1.0
Ni Ni19 1 0.37500000 0.75000000 0.12500000 1.0
Ni Ni20 1 0.12500000 0.25000000 0.37500000 1.0
Ni Ni21 1 0.25000000 0.37500000 0.12500000 1.0
Ni Ni22 1 0.75000000 0.12500000 0.37500000 1.0
Ni Ni23 1 0.37500000 0.12500000 0.25000000 1.0
O O24 1 0.46706800 0.36873000 0.27081300 1.0
O O25 1 0.30374500 0.90166200 0.03293200 1.0
O O26 1 0.59833800 0.90208300 0.13127000 1.0
O O27 1 0.59791700 0.19625500 0.22918700 1.0
O O28 1 0.13127000 0.03293200 0.22918700 1.0
O O29 1 0.19625500 0.22918700 0.59791700 1.0
O O30 1 0.19625500 0.46706800 0.59833800 1.0
O O31 1 0.22918700 0.59791700 0.19625500 1.0
O O32 1 0.36873000 0.59791700 0.90166200 1.0
O O33 1 0.90208300 0.27081300 0.30374500 1.0
O O34 1 0.27081300 0.30374500 0.90208300 1.0
O O35 1 0.22918700 0.13127000 0.03293200 1.0
O O36 1 0.46706800 0.59833800 0.19625500 1.0
O O37 1 0.90166200 0.36873000 0.59791700 1.0
O O38 1 0.03293200 0.22918700 0.13127000 1.0
O O39 1 0.59833800 0.19625500 0.46706800 1.0
O O40 1 0.59791700 0.90166200 0.36873000 1.0
O O41 1 0.03293200 0.30374500 0.90166200 1.0
O O42 1 0.90208300 0.13127000 0.59833800 1.0
O O43 1 0.63127000 0.40208300 0.09833800 1.0
O O44 1 0.36873000 0.27081300 0.46706800 1.0
O O45 1 0.27081300 0.46706800 0.36873000 1.0
O O46 1 0.90166200 0.03293200 0.30374500 1.0
O O47 1 0.30374500 0.90208300 0.27081300 1.0
O O48 1 0.53293200 0.63127000 0.72918700 1.0
O O49 1 0.69625500 0.09833800 0.96706800 1.0
O O50 1 0.40166200 0.09791700 0.86873000 1.0
O O51 1 0.40208300 0.80374500 0.77081300 1.0
O O52 1 0.86873000 0.96706800 0.77081300 1.0
O O53 1 0.80374500 0.77081300 0.40208300 1.0
O O54 1 0.80374500 0.53293200 0.40166200 1.0
O O55 1 0.77081300 0.40208300 0.80374500 1.0
O O56 1 0.69625500 0.09791700 0.72918700 1.0
O O57 1 0.09833800 0.96706800 0.69625500 1.0
O O58 1 0.72918700 0.53293200 0.63127000 1.0
O O59 1 0.63127000 0.72918700 0.53293200 1.0
O O60 1 0.86873000 0.40166200 0.09791700 1.0
O O61 1 0.09791700 0.86873000 0.40166200 1.0
O O62 1 0.96706800 0.69625500 0.09833800 1.0
O O63 1 0.40208300 0.09833800 0.63127000 1.0
O O64 1 0.40166200 0.80374500 0.53293200 1.0
O O65 1 0.96706800 0.77081300 0.86873000 1.0
O O66 1 0.09833800 0.63127000 0.40208300 1.0
O O67 1 0.53293200 0.40166200 0.80374500 1.0
O O68 1 0.77081300 0.86873000 0.96706800 1.0
O O69 1 0.72918700 0.69625500 0.09791700 1.0
O O70 1 0.09791700 0.72918700 0.69625500 1.0
O O71 1 0.13127000 0.59833800 0.90208300 1.0
