Si5(NiN4)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1245337 · 空间群: Pbca (#61)

Materials Project API

基础信息

化学式

Si5(NiN4)2

MP-ID

mp-1245337

元素数

位点数

120

密度

3.4525

g/cm³

体积

1,423.17

Å³

晶胞参数 a

10.6523

晶胞参数 b

9.8229

晶胞参数 c

13.6010

α 角

90.00

β 角

90.00

γ 角

90.00

空间群

Pbca

点群

mmm

晶体系统

Orthorhombic

Bravais 格子

稳定性

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
13.02	6.8005	29.9	(0,0,2)
13.88	6.3781	100.0	(1,1,1)
16.64	5.3262	18.3	(2,0,0)
17.92	4.9508	48.2	(1,1,2)
18.06	4.9114	2.2	(0,2,0)
20.06	4.4272	5.8	(2,1,1)
20.96	4.2381	27.4	(1,2,1)
21.19	4.1932	11.5	(2,0,2)
22.33	3.9816	2.4	(0,2,2)
23.06	3.8565	3.7	(2,1,2)
23.86	3.7296	7.5	(1,2,2)
24.66	3.6106	1.4	(2,2,0)
25.52	3.4898	1.5	(2,2,1)
26.21	3.4003	64.1	(0,0,4)
26.76	3.3314	5.9	(0,2,3)
27.38	3.2570	1.3	(2,1,3)
27.50	3.2430	17.6	(3,1,1)
27.54	3.2392	41.1	(1,0,4)
27.98	3.1890	11.3	(2,2,2)
28.06	3.1795	17.8	(1,2,3)
29.03	3.0763	2.8	(1,1,4)
29.28	3.0501	11.4	(1,3,1)
29.81	2.9974	2.0	(3,1,2)
31.47	2.8431	9.6	(1,3,2)

获取直接链接

能量属性

形成能/原子

-0.80630

eV/atom

能量/原子

-10.19712

eV/atom

凸包距离

0.2211

eV/atom

未修正能量

-7.6330

eV/atom

体积/原子

11.86

Å³

c/a 比

1.2768

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

Yes

总磁矩

0.1239

μB

磁有序

FiM

磁性位点数

磁化强度/体积

0.000090

μB/Å³

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 · 0.533

元素家族

Metalloid-Nonmetal

溶质分数

0.467

间隙分数

0.867

综合指标雷达（归一化）

元素类别占比

混合熵 ΔS/R

0.9701

高熵判据（>1.0 视为高熵）

混合熵 ΔS

8.0655

J/mol·K

Ω 参数

0.1616

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

23.088%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.5673

越小混合越稳定

VEC

5.333

价电子浓度，影响相稳定性

混合焓 ΔH_mix

-41.244

kJ/mol 且负值为放热混合

熵归一化

0.8830

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（1 个）

aaacswfp

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-1245337

参考引用

The crystal structure and related material properties of Si5(NiN4)2 were obtained from the Materials Project database (MP-ID: mp-1245337, 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_Si5(NiN4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.65233676
_cell_length_b   9.82287301
_cell_length_c   13.60103900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si5(NiN4)2
_chemical_formula_sum   'Si40 Ni16 N64'
_cell_volume   1423.16581442
_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
  Si  Si0  1  0.39011159  0.24107308  0.83362829  1.0
  Si  Si1  1  0.89011159  0.25892692  0.16637171  1.0
  Si  Si2  1  0.60988841  0.74107308  0.66637171  1.0
  Si  Si3  1  0.10988841  0.75892692  0.33362829  1.0
  Si  Si4  1  0.60988841  0.75892692  0.16637171  1.0
  Si  Si5  1  0.10988841  0.74107308  0.83362829  1.0
  Si  Si6  1  0.39011159  0.25892692  0.33362829  1.0
  Si  Si7  1  0.89011159  0.24107308  0.66637171  1.0
  Si  Si8  1  0.15167390  0.23942498  0.71590593  1.0
  Si  Si9  1  0.65167390  0.26057502  0.28409407  1.0
  Si  Si10  1  0.84832610  0.73942498  0.78409407  1.0
  Si  Si11  1  0.34832610  0.76057502  0.21590593  1.0
  Si  Si12  1  0.84832610  0.76057502  0.28409407  1.0
  Si  Si13  1  0.34832610  0.73942498  0.71590593  1.0
  Si  Si14  1  0.15167390  0.26057502  0.21590593  1.0
  Si  Si15  1  0.65167390  0.23942498  0.78409407  1.0
  Si  Si16  1  0.25452008  0.98679713  0.82612174  1.0
  Si  Si17  1  0.75452008  0.51320287  0.17387826  1.0
  Si  Si18  1  0.74547992  0.48679713  0.67387826  1.0
  Si  Si19  1  0.24547992  0.01320287  0.32612174  1.0
  Si  Si20  1  0.74547992  0.01320287  0.17387826  1.0
  Si  Si21  1  0.24547992  0.48679713  0.82612174  1.0
  Si  Si22  1  0.25452008  0.51320287  0.32612174  1.0
  Si  Si23  1  0.75452008  0.98679713  0.67387826  1.0
  Si  Si24  1  0.97667575  0.01184224  0.79924140  1.0
  Si  Si25  1  0.47667575  0.48815776  0.20075860  1.0
  Si  Si26  1  0.02332425  0.51184224  0.70075860  1.0
  Si  Si27  1  0.52332425  0.98815776  0.29924140  1.0
  Si  Si28  1  0.02332425  0.98815776  0.20075860  1.0
  Si  Si29  1  0.52332425  0.51184224  0.79924140  1.0
  Si  Si30  1  0.97667575  0.48815776  0.29924140  1.0
  Si  Si31  1  0.47667575  0.01184224  0.70075860  1.0
  Si  Si32  1  0.80013918  0.13690753  0.97552147  1.0
  Si  Si33  1  0.30013918  0.36309247  0.02447853  1.0
  Si  Si34  1  0.19986082  0.63690753  0.52447853  1.0
  Si  Si35  1  0.69986082  0.86309247  0.47552147  1.0
  Si  Si36  1  0.19986082  0.86309247  0.02447853  1.0
  Si  Si37  1  0.69986082  0.63690753  0.97552147  1.0
  Si  Si38  1  0.80013918  0.36309247  0.47552147  1.0
  Si  Si39  1  0.30013918  0.13690753  0.52447853  1.0
  Ni  Ni40  1  0.05127642  0.15326476  0.01749879  1.0
  Ni  Ni41  1  0.55127642  0.34673524  0.98250121  1.0
  Ni  Ni42  1  0.94872358  0.65326476  0.48250121  1.0
  Ni  Ni43  1  0.44872358  0.84673524  0.51749879  1.0
  Ni  Ni44  1  0.94872358  0.84673524  0.98250121  1.0
  Ni  Ni45  1  0.44872358  0.65326476  0.01749879  1.0
  Ni  Ni46  1  0.05127642  0.34673524  0.51749879  1.0
  Ni  Ni47  1  0.55127642  0.15326476  0.48250121  1.0
  Ni  Ni48  1  0.27654067  0.11253926  0.02689452  1.0
  Ni  Ni49  1  0.77654067  0.38746074  0.97310548  1.0
  Ni  Ni50  1  0.72345933  0.61253926  0.47310548  1.0
  Ni  Ni51  1  0.22345933  0.88746074  0.52689452  1.0
  Ni  Ni52  1  0.72345933  0.88746074  0.97310548  1.0
  Ni  Ni53  1  0.22345933  0.61253926  0.02689452  1.0
  Ni  Ni54  1  0.27654067  0.38746074  0.52689452  1.0
  Ni  Ni55  1  0.77654067  0.11253926  0.47310548  1.0
  N  N56  1  0.89298466  0.25811968  0.03770299  1.0
  N  N57  1  0.39298466  0.24188032  0.96229701  1.0
  N  N58  1  0.10701534  0.75811968  0.46229701  1.0
  N  N59  1  0.60701534  0.74188032  0.53770299  1.0
  N  N60  1  0.10701534  0.74188032  0.96229701  1.0
  N  N61  1  0.60701534  0.75811968  0.03770299  1.0
  N  N62  1  0.89298466  0.24188032  0.53770299  1.0
  N  N63  1  0.39298466  0.25811968  0.46229701  1.0
  N  N64  1  0.92555493  0.04772173  0.92021855  1.0
  N  N65  1  0.42555493  0.45227827  0.07978145  1.0
  N  N66  1  0.07444507  0.54772173  0.57978145  1.0
  N  N67  1  0.57444507  0.95227827  0.42021855  1.0
  N  N68  1  0.07444507  0.95227827  0.07978145  1.0
  N  N69  1  0.57444507  0.54772173  0.92021855  1.0
  N  N70  1  0.92555493  0.45227827  0.42021855  1.0
  N  N71  1  0.42555493  0.04772173  0.57978145  1.0
  N  N72  1  0.69679811  0.24142765  0.90797855  1.0
  N  N73  1  0.19679811  0.25857235  0.09202145  1.0
  N  N74  1  0.30320189  0.74142765  0.59202145  1.0
  N  N75  1  0.80320189  0.75857235  0.40797855  1.0
  N  N76  1  0.30320189  0.75857235  0.09202145  1.0
  N  N77  1  0.80320189  0.74142765  0.90797855  1.0
  N  N78  1  0.69679811  0.25857235  0.40797855  1.0
  N  N79  1  0.19679811  0.24142765  0.59202145  1.0
  N  N80  1  0.28747736  0.96400068  0.94788939  1.0
  N  N81  1  0.78747736  0.53599932  0.05211061  1.0
  N  N82  1  0.71252264  0.46400068  0.55211061  1.0
  N  N83  1  0.21252264  0.03599932  0.44788939  1.0
  N  N84  1  0.71252264  0.03599932  0.05211061  1.0
  N  N85  1  0.21252264  0.46400068  0.94788939  1.0
  N  N86  1  0.28747736  0.53599932  0.44788939  1.0
  N  N87  1  0.78747736  0.96400068  0.55211061  1.0
  N  N88  1  0.00928989  0.15425488  0.72538582  1.0
  N  N89  1  0.50928989  0.34574512  0.27461418  1.0
  N  N90  1  0.99071011  0.65425488  0.77461418  1.0
  N  N91  1  0.49071011  0.84574512  0.22538582  1.0
  N  N92  1  0.99071011  0.84574512  0.27461418  1.0
  N  N93  1  0.49071011  0.65425488  0.72538582  1.0
  N  N94  1  0.00928989  0.34574512  0.22538582  1.0
  N  N95  1  0.50928989  0.15425488  0.77461418  1.0
  N  N96  1  0.36403600  0.90779331  0.75249836  1.0
  N  N97  1  0.86403600  0.59220669  0.24750164  1.0
  N  N98  1  0.63596400  0.40779331  0.74750164  1.0
  N  N99  1  0.13596400  0.09220669  0.25249836  1.0
  N  N100  1  0.63596400  0.09220669  0.24750164  1.0
  N  N101  1  0.13596400  0.40779331  0.75249836  1.0
  N  N102  1  0.36403600  0.59220669  0.25249836  1.0
  N  N103  1  0.86403600  0.90779331  0.74750164  1.0
  N  N104  1  0.25467525  0.15912557  0.79426689  1.0
  N  N105  1  0.75467525  0.34087443  0.20573311  1.0
  N  N106  1  0.74532475  0.65912557  0.70573311  1.0
  N  N107  1  0.24532475  0.84087443  0.29426689  1.0
  N  N108  1  0.74532475  0.84087443  0.20573311  1.0
  N  N109  1  0.24532475  0.65912557  0.79426689  1.0
  N  N110  1  0.25467525  0.34087443  0.29426689  1.0
  N  N111  1  0.75467525  0.15912557  0.70573311  1.0
  N  N112  1  0.11135566  0.91264991  0.80022614  1.0
  N  N113  1  0.61135566  0.58735009  0.19977386  1.0
  N  N114  1  0.88864434  0.41264991  0.69977386  1.0
  N  N115  1  0.38864434  0.08735009  0.30022614  1.0
  N  N116  1  0.88864434  0.08735009  0.19977386  1.0
  N  N117  1  0.38864434  0.41264991  0.80022614  1.0
  N  N118  1  0.11135566  0.58735009  0.30022614  1.0
  N  N119  1  0.61135566  0.91264991  0.69977386  1.0

获取直接链接