基础信息
化学式
Sr8(MnN3)3
MP-ID
mp-567532
元素数
3
位点数
80
密度
4.4540
g/cm³
体积
1,479.09
ų
晶胞参数 a
10.6925
Å
晶胞参数 b
7.6011
Å
晶胞参数 c
18.9516
Å
α 角
73.79
°
β 角
90.00
°
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
Yes
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 |
|---|---|---|---|
| 9.72 | 9.0993 | 3.3 | (0,0,2) |
| 14.37 | 6.1623 | 1.5 | (1,1,1) |
| 14.69 | 6.0284 | 3.4 | (1,1,0) |
| 15.65 | 5.6623 | 1.1 | (1,1,2) |
| 16.80 | 5.2762 | 2.6 | (1,0,3) |
| 19.45 | 4.5645 | 3.2 | (1,1,-2) |
| 20.36 | 4.3613 | 2.9 | (2,1,1) |
| 23.60 | 3.7703 | 6.0 | (0,2,2) |
| 25.80 | 3.4526 | 14.2 | (0,1,-4) |
| 26.10 | 3.4142 | 1.2 | (1,2,3) |
| 26.71 | 3.3375 | 14.7 | (0,2,4) |
| 27.27 | 3.2697 | 25.4 | (2,1,-3) |
| 28.01 | 3.1859 | 1.0 | (1,2,4) |
| 28.54 | 3.1272 | 9.9 | (0,1,6) |
| 28.79 | 3.1014 | 3.3 | (0,2,-2) |
| 28.89 | 3.0908 | 52.7 | (2,2,1) |
| 29.38 | 3.0396 | 67.0 | (2,1,5) |
| 29.45 | 3.0331 | 21.0 | (0,0,6) |
| 29.69 | 3.0087 | 41.8 | (2,0,5) |
| 29.91 | 2.9877 | 24.2 | (2,2,3) |
| 31.17 | 2.8690 | 68.6 | (2,2,-1) |
| 32.70 | 2.7384 | 3.5 | (0,2,6) |
| 33.52 | 2.6731 | 100.0 | (4,0,0) |
| 33.96 | 2.6395 | 34.9 | (2,2,5) |
能量属性
形成能/原子
-0.88788
eV/atom
能量/原子
-6.69138
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-6.5289
eV/atom
体积/原子
18.49
ų
c/a 比
1.7724
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
0.4192
μB
磁有序
FiM
磁性位点数
12
磁化强度/体积
0.000280
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
0.442
家族
N-rich Multi-Component
基质元素
N · 0.450
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-567532
参考引用
The crystal structure and related material properties of Sr8(MnN3)3 were obtained from the Materials Project database (MP-ID: mp-567532, 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_Sr8(MnN3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.69249000
_cell_length_b 7.60110800
_cell_length_c 18.95161181
_cell_angle_alpha 73.79478683
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr8(MnN3)3
_chemical_formula_sum 'Sr32 Mn12 N36'
_cell_volume 1479.08965339
_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
Sr Sr0 1 0.62691100 0.51933600 0.42297300 1.0
Sr Sr1 1 0.62988100 0.80913400 0.55071700 1.0
Sr Sr2 1 0.37955400 0.78526300 0.06510100 1.0
Sr Sr3 1 0.37308900 0.48066400 0.57702700 1.0
Sr Sr4 1 0.12568400 0.51956500 0.41725200 1.0
Sr Sr5 1 0.12256800 0.92887600 0.14387700 1.0
Sr Sr6 1 0.87743200 0.07112400 0.85612300 1.0
Sr Sr7 1 0.12044600 0.78526300 0.56510100 1.0
Sr Sr8 1 0.63026400 0.25457900 0.72985200 1.0
Sr Sr9 1 0.37311900 0.27753400 0.21889900 1.0
Sr Sr10 1 0.87311900 0.72246600 0.28110100 1.0
Sr Sr11 1 0.62688100 0.72246600 0.78110100 1.0
Sr Sr12 1 0.37956500 0.01044000 0.85442900 1.0
Sr Sr13 1 0.87431600 0.48043500 0.58274800 1.0
Sr Sr14 1 0.13026400 0.74542100 0.77014800 1.0
Sr Sr15 1 0.87955400 0.21473700 0.43489900 1.0
Sr Sr16 1 0.12688100 0.27753400 0.71889900 1.0
Sr Sr17 1 0.86973600 0.25457900 0.22985200 1.0
Sr Sr18 1 0.37011900 0.19086600 0.44928300 1.0
Sr Sr19 1 0.62043500 0.98956000 0.14557100 1.0
Sr Sr20 1 0.62044600 0.21473700 0.93489900 1.0
Sr Sr21 1 0.87011900 0.80913400 0.05071700 1.0
Sr Sr22 1 0.62256800 0.07112400 0.35612300 1.0
Sr Sr23 1 0.62568400 0.48043500 0.08274800 1.0
Sr Sr24 1 0.12988100 0.19086600 0.94928300 1.0
Sr Sr25 1 0.12691100 0.48066400 0.07702700 1.0
Sr Sr26 1 0.37743200 0.92887600 0.64387700 1.0
Sr Sr27 1 0.12043500 0.01044000 0.35442900 1.0
Sr Sr28 1 0.87308900 0.51933600 0.92297300 1.0
Sr Sr29 1 0.87956500 0.98956000 0.64557100 1.0
Sr Sr30 1 0.37431600 0.51956500 0.91725200 1.0
Sr Sr31 1 0.36973600 0.74542100 0.27014800 1.0
Mn Mn32 1 0.36954400 0.20174200 0.06326700 1.0
Mn Mn33 1 0.13045600 0.20174200 0.56326700 1.0
Mn Mn34 1 0.62826500 0.45498700 0.24878400 1.0
Mn Mn35 1 0.11979400 0.79626600 0.93109200 1.0
Mn Mn36 1 0.86954400 0.79825800 0.43673300 1.0
Mn Mn37 1 0.87173500 0.45498700 0.74878400 1.0
Mn Mn38 1 0.12826500 0.54501300 0.25121600 1.0
Mn Mn39 1 0.88020600 0.20373400 0.06890800 1.0
Mn Mn40 1 0.37173500 0.54501300 0.75121600 1.0
Mn Mn41 1 0.63045600 0.79825800 0.93673300 1.0
Mn Mn42 1 0.38020600 0.79626600 0.43109200 1.0
Mn Mn43 1 0.61979400 0.20373400 0.56890800 1.0
N N44 1 0.12804100 0.15117200 0.48011200 1.0
N N45 1 0.38019500 0.42411600 0.06633200 1.0
N N46 1 0.62804100 0.84882800 0.01988800 1.0
N N47 1 0.11541100 0.74351000 0.28309900 1.0
N N48 1 0.12495600 0.99164600 0.85319900 1.0
N N49 1 0.86205800 0.97443300 0.35341100 1.0
N N50 1 0.38216400 0.83065200 0.51820300 1.0
N N51 1 0.88019500 0.57588400 0.43366800 1.0
N N52 1 0.23417500 0.58202700 0.18111300 1.0
N N53 1 0.61783600 0.16934800 0.48179700 1.0
N N54 1 0.63794200 0.97443300 0.85341100 1.0
N N55 1 0.37195900 0.15117200 0.98011200 1.0
N N56 1 0.12322100 0.57364100 0.92319300 1.0
N N57 1 0.76582500 0.41797300 0.81888700 1.0
N N58 1 0.87677900 0.42635900 0.07680700 1.0
N N59 1 0.87195900 0.84882800 0.51988800 1.0
N N60 1 0.73417500 0.41797300 0.31888700 1.0
N N61 1 0.13794200 0.02556700 0.64658900 1.0
N N62 1 0.43763600 0.34443900 0.80047000 1.0
N N63 1 0.62322100 0.42635900 0.57680700 1.0
N N64 1 0.61541100 0.25649000 0.21690100 1.0
N N65 1 0.87504400 0.00835400 0.14680100 1.0
N N66 1 0.36205800 0.02556700 0.14658900 1.0
N N67 1 0.88216400 0.16934800 0.98179700 1.0
N N68 1 0.56236400 0.65556100 0.19953000 1.0
N N69 1 0.06236400 0.34443900 0.30047000 1.0
N N70 1 0.61980500 0.57588400 0.93366800 1.0
N N71 1 0.11980500 0.42411600 0.56633200 1.0
N N72 1 0.11783600 0.83065200 0.01820300 1.0
N N73 1 0.93763600 0.65556100 0.69953000 1.0
N N74 1 0.37504400 0.99164600 0.35319900 1.0
N N75 1 0.37677900 0.57364100 0.42319300 1.0
N N76 1 0.62495600 0.00835400 0.64680100 1.0
N N77 1 0.38458900 0.74351000 0.78309900 1.0
N N78 1 0.88458900 0.25649000 0.71690100 1.0
N N79 1 0.26582500 0.58202700 0.68111300 1.0
