Ca16(SiN2)17
传统材料 TRAMP-ID: mp-1019552 · 空间群: F-43m (#216)
基础信息
化学式
Ca16(SiN2)17
MP-ID
mp-1019552
元素数
3
位点数
67
密度
3.0764
g/cm³
体积
860.88
ų
晶胞参数 a
10.6779
Å
晶胞参数 b
10.6779
Å
晶胞参数 c
10.6779
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°
空间群
F-43m
点群
-43m
晶体系统
Cubic
Bravais 格子
cF
稳定性
No
堆积分数
0.7405
能量属性
形成能/原子
-1.36736
eV/atom
能量/原子
-7.45425
eV/atom
凸包距离
0.0257
eV/atom
未修正能量
-7.2711
eV/atom
体积/原子
12.85
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
No
总磁矩
0.9821
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.001140
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
N · 0.507
元素家族
N/A
溶质分数
0.493
间隙分数
0.761
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.496
家族
Interstitial Alloy
基质元素
N · 0.507
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1019552
参考引用
The crystal structure and related material properties of Ca16(SiN2)17 were obtained from the Materials Project database (MP-ID: mp-1019552, 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_Ca16(SiN2)17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.67789364
_cell_length_b 10.67789364
_cell_length_c 10.67789364
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca16(SiN2)17
_chemical_formula_sum 'Ca16 Si17 N34'
_cell_volume 860.87832582
_cell_formula_units_Z 1
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
Ca Ca0 1 0.71104300 0.28895700 0.71104300 1.0
Ca Ca1 1 0.28895700 0.71104300 0.71104300 1.0
Ca Ca2 1 0.28895700 0.28895700 0.71104300 1.0
Ca Ca3 1 0.28895700 0.71104300 0.28895700 1.0
Ca Ca4 1 0.71104300 0.71104300 0.28895700 1.0
Ca Ca5 1 0.71104300 0.28895700 0.28895700 1.0
Ca Ca6 1 0.50320900 0.50320900 0.99679100 1.0
Ca Ca7 1 0.99679100 0.50320900 0.99679100 1.0
Ca Ca8 1 0.50320900 0.99679100 0.99679100 1.0
Ca Ca9 1 0.99679100 0.99679100 0.50320900 1.0
Ca Ca10 1 0.50320900 0.99679100 0.50320900 1.0
Ca Ca11 1 0.99679100 0.50320900 0.50320900 1.0
Ca Ca12 1 0.07691800 0.07691800 0.07691800 1.0
Ca Ca13 1 0.76924600 0.07691800 0.07691800 1.0
Ca Ca14 1 0.07691800 0.76924600 0.07691800 1.0
Ca Ca15 1 0.07691800 0.07691800 0.76924600 1.0
Si Si16 1 0.50000000 0.50000000 0.50000000 1.0
Si Si17 1 0.36528200 0.36528200 0.90415500 1.0
Si Si18 1 0.36528200 0.90415500 0.36528200 1.0
Si Si19 1 0.90415500 0.36528200 0.36528200 1.0
Si Si20 1 0.36528200 0.36528200 0.36528200 1.0
Si Si21 1 0.18052200 0.45843400 0.18052200 1.0
Si Si22 1 0.18052200 0.18052200 0.18052200 1.0
Si Si23 1 0.45843400 0.18052200 0.18052200 1.0
Si Si24 1 0.18052200 0.18052200 0.45843400 1.0
Si Si25 1 0.86330900 0.41007300 0.86330900 1.0
Si Si26 1 0.86330900 0.86330900 0.86330900 1.0
Si Si27 1 0.41007300 0.86330900 0.86330900 1.0
Si Si28 1 0.86330900 0.86330900 0.41007300 1.0
Si Si29 1 0.67771800 0.67771800 0.96684600 1.0
Si Si30 1 0.67771800 0.96684600 0.67771800 1.0
Si Si31 1 0.96684600 0.67771800 0.67771800 1.0
Si Si32 1 0.67771800 0.67771800 0.67771800 1.0
N N33 1 0.43189800 0.43189800 0.70430600 1.0
N N34 1 0.43189800 0.70430600 0.43189800 1.0
N N35 1 0.70430600 0.43189800 0.43189800 1.0
N N36 1 0.43189800 0.43189800 0.43189800 1.0
N N37 1 0.25062100 0.51746700 0.98129100 1.0
N N38 1 0.25062100 0.25062100 0.98129100 1.0
N N39 1 0.51746700 0.25062100 0.98129100 1.0
N N40 1 0.25062100 0.98129100 0.51746700 1.0
N N41 1 0.51746700 0.98129100 0.25062100 1.0
N N42 1 0.25062100 0.98129100 0.25062100 1.0
N N43 1 0.98129100 0.25062100 0.25062100 1.0
N N44 1 0.98129100 0.51746700 0.25062100 1.0
N N45 1 0.98129100 0.25062100 0.51746700 1.0
N N46 1 0.51746700 0.25062100 0.25062100 1.0
N N47 1 0.25062100 0.25062100 0.51746700 1.0
N N48 1 0.25062100 0.51746700 0.25062100 1.0
N N49 1 0.25000000 0.25000000 0.25000000 1.0
N N50 1 0.75000000 0.75000000 0.75000000 1.0
N N51 1 0.74983700 0.48125600 0.01906900 1.0
N N52 1 0.74983700 0.74983700 0.01906900 1.0
N N53 1 0.48125600 0.74983700 0.01906900 1.0
N N54 1 0.74983700 0.01906900 0.48125600 1.0
N N55 1 0.48125600 0.01906900 0.74983700 1.0
N N56 1 0.74983700 0.01906900 0.74983700 1.0
N N57 1 0.01906900 0.74983700 0.74983700 1.0
N N58 1 0.01906900 0.48125600 0.74983700 1.0
N N59 1 0.01906900 0.74983700 0.48125600 1.0
N N60 1 0.48125600 0.74983700 0.74983700 1.0
N N61 1 0.74983700 0.74983700 0.48125600 1.0
N N62 1 0.74983700 0.48125600 0.74983700 1.0
N N63 1 0.92714400 0.21856900 0.92714400 1.0
N N64 1 0.92714400 0.92714400 0.92714400 1.0
N N65 1 0.21856900 0.92714400 0.92714400 1.0
N N66 1 0.92714400 0.92714400 0.21856900 1.0