基础信息
化学式
Mn17Nb31N48
MP-ID
mp-685705
元素数
3
位点数
96
密度
7.4820
g/cm³
体积
995.69
ų
晶胞参数 a
5.3366
Å
晶胞参数 b
5.3366
Å
晶胞参数 c
40.3701
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P312
点群
32
晶体系统
Trigonal
Bravais 格子
hP
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 18）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.58 | 5.0463 | 6.0 | (0,0,0,8) |
| 21.14 | 4.2020 | 1.9 | (1,0,-1,4) |
| 34.78 | 2.5797 | 44.3 | (2,-1,-1,4) |
| 35.58 | 2.5231 | 28.7 | (0,0,0,16) |
| 38.15 | 2.3589 | 100.0 | (2,-1,-1,8) |
| 43.28 | 2.0906 | 52.3 | (2,-1,-1,12) |
| 49.73 | 1.8333 | 3.4 | (2,-1,-1,16) |
| 57.23 | 1.6098 | 19.9 | (2,-1,-1,20) |
| 60.06 | 1.5406 | 32.6 | (3,0,-3,0) |
| 63.10 | 1.4734 | 1.4 | (3,0,-3,8) |
| 65.61 | 1.4230 | 19.5 | (2,-1,-1,24) |
| 71.30 | 1.3227 | 5.9 | (4,-2,-2,4) |
| 71.79 | 1.3148 | 22.5 | (3,0,-3,16) |
| 73.41 | 1.2898 | 13.3 | (4,-2,-2,8) |
| 74.86 | 1.2685 | 4.6 | (2,-1,-1,28) |
| 75.34 | 1.2616 | 5.1 | (0,0,0,32) |
| 76.87 | 1.2402 | 8.4 | (4,-2,-2,12) |
| 87.68 | 1.1130 | 5.7 | (4,-2,-2,20) |
能量属性
形成能/原子
-0.83332
eV/atom
能量/原子
-15.98491
eV/atom
凸包距离
0.1194
eV/atom
未修正能量
-9.7345
eV/atom
体积/原子
10.37
ų
c/a 比
7.5647
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
74.4142
μB
磁有序
FM
磁性位点数
35
磁化强度/体积
0.074740
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 · 0.500
元素家族
N/A
溶质分数
0.500
间隙分数
0.500
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.436
家族
Interstitial Alloy
基质元素
N · 0.500
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-685705
参考引用
The crystal structure and related material properties of Mn17Nb31N48 were obtained from the Materials Project database (MP-ID: mp-685705, 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_Mn17Nb31N48
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33662404
_cell_length_b 5.33662404
_cell_length_c 40.37008800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000049
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn17Nb31N48
_chemical_formula_sum 'Mn17 Nb31 N48'
_cell_volume 995.68861677
_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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.25117200 1.0
Mn Mn2 1 0.00000000 0.00000000 0.87402300 1.0
Mn Mn3 1 0.33333300 0.66666700 0.00000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.12597700 1.0
Mn Mn5 1 0.33333300 0.66666700 0.25076400 1.0
Mn Mn6 1 0.33333300 0.66666700 0.37456900 1.0
Mn Mn7 1 0.00000000 0.00000000 0.37451400 1.0
Mn Mn8 1 0.33333300 0.66666700 0.62543100 1.0
Mn Mn9 1 0.33333300 0.66666700 0.74923600 1.0
Mn Mn10 1 0.00000000 0.00000000 0.62548600 1.0
Mn Mn11 1 0.00000000 0.00000000 0.74882800 1.0
Mn Mn12 1 0.66666700 0.33333300 0.87437900 1.0
Mn Mn13 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn14 1 0.66666700 0.33333300 0.12562100 1.0
Mn Mn15 1 0.66666700 0.33333300 0.37437400 1.0
Mn Mn16 1 0.66666700 0.33333300 0.62562600 1.0
Nb Nb17 1 0.00016700 0.66905200 0.06303300 1.0
Nb Nb18 1 0.00314000 0.67047500 0.31371200 1.0
Nb Nb19 1 0.99986800 0.66906600 0.56363100 1.0
Nb Nb20 1 0.00018900 0.66921900 0.81193800 1.0
Nb Nb21 1 0.33094800 0.99983300 0.93696700 1.0
Nb Nb22 1 0.33078100 0.99981100 0.18806200 1.0
Nb Nb23 1 0.33093400 0.00013200 0.43636900 1.0
Nb Nb24 1 0.00016700 0.33111500 0.93696700 1.0
Nb Nb25 1 0.00018900 0.33097000 0.18806200 1.0
Nb Nb26 1 0.99986800 0.33080300 0.43636900 1.0
Nb Nb27 1 0.33333300 0.66666700 0.87432200 1.0
Nb Nb28 1 0.33333300 0.66666700 0.12567800 1.0
Nb Nb29 1 0.33333300 0.66666700 0.50000000 1.0
Nb Nb30 1 0.33094800 0.33111500 0.06303300 1.0
Nb Nb31 1 0.32952500 0.33266500 0.31371200 1.0
Nb Nb32 1 0.33093400 0.33080300 0.56363100 1.0
Nb Nb33 1 0.33078100 0.33097000 0.81193800 1.0
Nb Nb34 1 0.32952500 0.99686000 0.68628800 1.0
Nb Nb35 1 0.66888500 0.66905200 0.93696700 1.0
Nb Nb36 1 0.66919700 0.66906600 0.43636900 1.0
Nb Nb37 1 0.66903000 0.66921900 0.18806200 1.0
Nb Nb38 1 0.66733500 0.67047500 0.68628800 1.0
Nb Nb39 1 0.66666700 0.33333300 0.00000000 1.0
Nb Nb40 1 0.66666700 0.33333300 0.25113300 1.0
Nb Nb41 1 0.66666700 0.33333300 0.50000000 1.0
Nb Nb42 1 0.66666700 0.33333300 0.74886700 1.0
Nb Nb43 1 0.66888500 0.99983300 0.06303300 1.0
Nb Nb44 1 0.66733500 0.99686000 0.31371200 1.0
Nb Nb45 1 0.66919700 0.00013200 0.56363100 1.0
Nb Nb46 1 0.66903000 0.99981100 0.81193800 1.0
Nb Nb47 1 0.00314000 0.33266500 0.68628800 1.0
N N48 1 0.99655000 0.66502700 0.90427700 1.0
N N49 1 0.99861400 0.66073000 0.40429300 1.0
N N50 1 0.99639200 0.66392200 0.15536700 1.0
N N51 1 0.00239100 0.66640800 0.22046400 1.0
N N52 1 0.00196500 0.66617700 0.96959700 1.0
N N53 1 0.00083000 0.67186400 0.46922800 1.0
N N54 1 0.99929800 0.65979100 0.65422000 1.0
N N55 1 0.99915600 0.66753100 0.71913400 1.0
N N56 1 0.00239100 0.33598300 0.77953600 1.0
N N57 1 0.00083000 0.32896600 0.53077200 1.0
N N58 1 0.33497300 0.33152400 0.90427700 1.0
N N59 1 0.33607800 0.33247000 0.15536700 1.0
N N60 1 0.33927000 0.33788300 0.40429300 1.0
N N61 1 0.34020900 0.33950800 0.65422000 1.0
N N62 1 0.33382300 0.33578800 0.96959700 1.0
N N63 1 0.33359200 0.33598300 0.22046400 1.0
N N64 1 0.32813600 0.32896600 0.46922800 1.0
N N65 1 0.33246900 0.33162500 0.71913400 1.0
N N66 1 0.67103400 0.99917000 0.46922800 1.0
N N67 1 0.66847600 0.00345000 0.90427700 1.0
N N68 1 0.66753000 0.00360800 0.15536700 1.0
N N69 1 0.66211700 0.00138600 0.40429300 1.0
N N70 1 0.33382300 0.99803500 0.03040300 1.0
N N71 1 0.33246900 0.00084400 0.28086600 1.0
N N72 1 0.33497300 0.00345000 0.09572300 1.0
N N73 1 0.32813600 0.99917000 0.53077200 1.0
N N74 1 0.34020900 0.00070200 0.34578000 1.0
N N75 1 0.33359200 0.99760900 0.77953600 1.0
N N76 1 0.33927000 0.00138600 0.59570700 1.0
N N77 1 0.33607800 0.00360800 0.84463300 1.0
N N78 1 0.66421200 0.66617700 0.03040300 1.0
N N79 1 0.66847600 0.66502700 0.09572300 1.0
N N80 1 0.66837500 0.66753100 0.28086600 1.0
N N81 1 0.66049200 0.65979100 0.34578000 1.0
N N82 1 0.66401700 0.66640800 0.77953600 1.0
N N83 1 0.66211700 0.66073000 0.59570700 1.0
N N84 1 0.67103400 0.67186400 0.53077200 1.0
N N85 1 0.66753000 0.66392200 0.84463300 1.0
N N86 1 0.66401700 0.99760900 0.22046400 1.0
N N87 1 0.66421200 0.99803500 0.96959700 1.0
N N88 1 0.66837500 0.00084400 0.71913400 1.0
N N89 1 0.66049200 0.00070200 0.65422000 1.0
N N90 1 0.00196500 0.33578800 0.03040300 1.0
N N91 1 0.99655000 0.33152400 0.09572300 1.0
N N92 1 0.99929800 0.33950800 0.34578000 1.0
N N93 1 0.99915600 0.33162500 0.28086600 1.0
N N94 1 0.99861400 0.33788300 0.59570700 1.0
N N95 1 0.99639200 0.33247000 0.84463300 1.0
