基础信息
化学式
Mn3Ni8N9
MP-ID
mp-1245427
元素数
3
位点数
80
密度
6.0911
g/cm³
体积
829.22
ų
晶胞参数 a
5.8677
Å
晶胞参数 b
9.6344
Å
晶胞参数 c
14.7613
Å
α 角
90.00
°
β 角
96.44
°
γ 角
90.00
°
空间群
P2_1/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
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 |
|---|---|---|---|
| 12.07 | 7.3341 | 12.3 | (0,0,2) |
| 15.18 | 5.8356 | 1.7 | (0,1,2) |
| 18.42 | 4.8172 | 2.7 | (0,2,0) |
| 19.39 | 4.5767 | 1.5 | (0,2,1) |
| 20.49 | 4.3335 | 3.3 | (1,0,2) |
| 22.08 | 4.0263 | 6.6 | (0,2,2) |
| 23.96 | 3.7137 | 12.6 | (1,2,0) |
| 24.24 | 3.6723 | 5.2 | (1,1,-3) |
| 24.27 | 3.6670 | 1.0 | (0,0,4) |
| 25.15 | 3.5405 | 7.9 | (1,2,1) |
| 25.97 | 3.4315 | 8.8 | (0,2,3) |
| 26.11 | 3.4129 | 5.9 | (1,2,-2) |
| 26.73 | 3.3355 | 1.2 | (1,1,3) |
| 27.24 | 3.2740 | 17.4 | (1,0,-4) |
| 27.69 | 3.2217 | 6.3 | (1,2,2) |
| 28.80 | 3.0999 | 1.7 | (1,1,-4) |
| 30.38 | 2.9418 | 7.5 | (0,3,2) |
| 30.64 | 2.9178 | 8.0 | (0,2,4) |
| 31.27 | 2.8606 | 6.6 | (1,2,3) |
| 31.64 | 2.8280 | 6.0 | (1,1,4) |
| 31.81 | 2.8130 | 2.6 | (1,3,0) |
| 31.89 | 2.8064 | 31.4 | (0,1,5) |
| 32.00 | 2.7969 | 2.2 | (2,1,-1) |
| 32.07 | 2.7907 | 9.0 | (1,3,-1) |
能量属性
形成能/原子
0.11222
eV/atom
能量/原子
-10.99090
eV/atom
凸包距离
0.2491
eV/atom
未修正能量
-7.2015
eV/atom
体积/原子
10.37
ų
c/a 比
2.5157
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
1.7526
μB
磁有序
FiM
磁性位点数
12
磁化强度/体积
0.002110
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 · 0.450
元素家族
N/A
溶质分数
0.550
间隙分数
0.450
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.335
家族
N-rich Multi-Component
基质元素
N · 0.450
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-1245427
参考引用
The crystal structure and related material properties of Mn3Ni8N9 were obtained from the Materials Project database (MP-ID: mp-1245427, 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_Mn3Ni8N9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86774213
_cell_length_b 9.63436200
_cell_length_c 14.76126786
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.43804457
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3Ni8N9
_chemical_formula_sum 'Mn12 Ni32 N36'
_cell_volume 829.22076757
_cell_formula_units_Z 4
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
Mn Mn0 1 0.48310600 0.05703700 0.75994800 1.0
Mn Mn1 1 0.51689400 0.55703700 0.74005200 1.0
Mn Mn2 1 0.51689400 0.94296300 0.24005200 1.0
Mn Mn3 1 0.48310600 0.44296300 0.25994800 1.0
Mn Mn4 1 0.76393800 0.83184000 0.55343500 1.0
Mn Mn5 1 0.23606200 0.33184000 0.94656500 1.0
Mn Mn6 1 0.23606200 0.16816000 0.44656500 1.0
Mn Mn7 1 0.76393800 0.66816000 0.05343500 1.0
Mn Mn8 1 0.76955000 0.36935500 0.59100100 1.0
Mn Mn9 1 0.23045000 0.86935500 0.90899900 1.0
Mn Mn10 1 0.23045000 0.63064500 0.40899900 1.0
Mn Mn11 1 0.76955000 0.13064500 0.09100100 1.0
Ni Ni12 1 0.54858200 0.87898600 0.08353100 1.0
Ni Ni13 1 0.45141800 0.37898600 0.41646900 1.0
Ni Ni14 1 0.45141800 0.12101400 0.91646900 1.0
Ni Ni15 1 0.54858200 0.62101400 0.58353100 1.0
Ni Ni16 1 0.57865000 0.06712800 0.58241800 1.0
Ni Ni17 1 0.42135000 0.56712800 0.91758200 1.0
Ni Ni18 1 0.42135000 0.93287200 0.41758200 1.0
Ni Ni19 1 0.57865000 0.43287200 0.08241800 1.0
Ni Ni20 1 0.80804300 0.84241100 0.74454800 1.0
Ni Ni21 1 0.19195700 0.34241100 0.75545200 1.0
Ni Ni22 1 0.19195700 0.15758900 0.25545200 1.0
Ni Ni23 1 0.80804300 0.65758900 0.24454800 1.0
Ni Ni24 1 0.73876700 0.32024700 0.78883000 1.0
Ni Ni25 1 0.26123300 0.82024700 0.71117000 1.0
Ni Ni26 1 0.26123300 0.67975300 0.21117000 1.0
Ni Ni27 1 0.73876700 0.17975300 0.28883000 1.0
Ni Ni28 1 0.82883100 0.32806200 0.97448800 1.0
Ni Ni29 1 0.17116900 0.82806200 0.52551200 1.0
Ni Ni30 1 0.17116900 0.67193800 0.02551200 1.0
Ni Ni31 1 0.82883100 0.17193800 0.47448800 1.0
Ni Ni32 1 0.00443300 0.09573000 0.90062600 1.0
Ni Ni33 1 0.99556700 0.59573000 0.59937400 1.0
Ni Ni34 1 0.99556700 0.90427000 0.09937400 1.0
Ni Ni35 1 0.00443300 0.40427000 0.40062600 1.0
Ni Ni36 1 0.98055300 0.10515200 0.64625000 1.0
Ni Ni37 1 0.01944700 0.60515200 0.85375000 1.0
Ni Ni38 1 0.01944700 0.89484800 0.35375000 1.0
Ni Ni39 1 0.98055300 0.39484800 0.14625000 1.0
Ni Ni40 1 0.29581000 0.32448200 0.58583200 1.0
Ni Ni41 1 0.70419000 0.82448200 0.91416800 1.0
Ni Ni42 1 0.70419000 0.67551800 0.41416800 1.0
Ni Ni43 1 0.29581000 0.17551800 0.08583200 1.0
N N44 1 0.52289100 0.44410500 0.63509300 1.0
N N45 1 0.47710900 0.94410500 0.86490700 1.0
N N46 1 0.47710900 0.55589500 0.36490700 1.0
N N47 1 0.52289100 0.05589500 0.13509300 1.0
N N48 1 0.45385500 0.22891600 0.79915200 1.0
N N49 1 0.54614500 0.72891600 0.70084800 1.0
N N50 1 0.54614500 0.77108400 0.20084800 1.0
N N51 1 0.45385500 0.27108400 0.29915200 1.0
N N52 1 0.75687400 0.13207600 0.97333700 1.0
N N53 1 0.24312600 0.63207600 0.52666300 1.0
N N54 1 0.24312600 0.86792400 0.02666300 1.0
N N55 1 0.75687400 0.36792400 0.47333700 1.0
N N56 1 0.47400300 0.88563400 0.54179600 1.0
N N57 1 0.52599700 0.38563400 0.95820400 1.0
N N58 1 0.52599700 0.11436600 0.45820400 1.0
N N59 1 0.47400300 0.61436600 0.04179600 1.0
N N60 1 0.72894600 0.03159400 0.69709300 1.0
N N61 1 0.27105400 0.53159400 0.80290700 1.0
N N62 1 0.27105400 0.96840600 0.30290700 1.0
N N63 1 0.72894600 0.46840600 0.19709300 1.0
N N64 1 0.04962900 0.41536900 0.64031900 1.0
N N65 1 0.95037100 0.91536900 0.85968100 1.0
N N66 1 0.95037100 0.58463100 0.35968100 1.0
N N67 1 0.04962900 0.08463100 0.14031900 1.0
N N68 1 0.01526800 0.27979600 0.85747800 1.0
N N69 1 0.98473200 0.77979600 0.64252200 1.0
N N70 1 0.98473200 0.72020400 0.14252200 1.0
N N71 1 0.01526800 0.22020400 0.35747800 1.0
N N72 1 0.11287300 0.17264700 0.54808500 1.0
N N73 1 0.88712700 0.67264700 0.95191500 1.0
N N74 1 0.88712700 0.82735300 0.45191500 1.0
N N75 1 0.11287300 0.32735300 0.04808500 1.0
N N76 1 0.23496500 0.01136400 0.69744900 1.0
N N77 1 0.76503500 0.51136400 0.80255100 1.0
N N78 1 0.76503500 0.98863600 0.30255100 1.0
N N79 1 0.23496500 0.48863600 0.19744900 1.0
