Na3P6N11
传统材料 TRAMP-ID: mp-2745558 · 空间群: P4_132 (#213)
基础信息
化学式
Na3P6N11
MP-ID
mp-2745558
元素数
3
位点数
80
密度
2.6378
g/cm³
体积
1,029.59
ų
晶胞参数 a
10.0977
Å
晶胞参数 b
10.0977
Å
晶胞参数 c
10.0977
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4_132
点群
432
晶体系统
Cubic
Bravais 格子
cP
稳定性
Yes
堆积分数
0.5236
能量属性
形成能/原子
-0.75896
eV/atom
能量/原子
-9.01503
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-9.0150
eV/atom
体积/原子
12.87
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
0.0000
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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 · 0.550
元素家族
N/A
溶质分数
0.450
间隙分数
0.850
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.522
家族
Interstitial Alloy
基质元素
N · 0.550
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-2745558
参考引用
The crystal structure and related material properties of Na3P6N11 were obtained from the Materials Project database (MP-ID: mp-2745558, 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_Na3P6N11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09767530
_cell_length_b 10.09767530
_cell_length_c 10.09767530
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3P6N11
_chemical_formula_sum 'Na12 P24 N44'
_cell_volume 1029.58973579
_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
Na Na0 1 0.53115903 0.53115903 0.53115903 1.0
Na Na1 1 0.96884097 0.46884097 0.03115903 1.0
Na Na2 1 0.03115903 0.96884097 0.46884097 1.0
Na Na3 1 0.46884097 0.03115903 0.96884097 1.0
Na Na4 1 0.87468867 0.87468867 0.87468867 1.0
Na Na5 1 0.62531133 0.12531133 0.37468867 1.0
Na Na6 1 0.37468867 0.62531133 0.12531133 1.0
Na Na7 1 0.12531133 0.37468867 0.62531133 1.0
Na Na8 1 0.21850082 0.21850082 0.21850082 1.0
Na Na9 1 0.28149918 0.78149918 0.71850082 1.0
Na Na10 1 0.71850082 0.28149918 0.78149918 1.0
Na Na11 1 0.78149918 0.71850082 0.28149918 1.0
P P12 1 0.93674316 0.01489847 0.17382245 1.0
P P13 1 0.67382245 0.56325684 0.98510153 1.0
P P14 1 0.82617755 0.43674316 0.48510153 1.0
P P15 1 0.56325684 0.98510153 0.67382245 1.0
P P16 1 0.48510153 0.82617755 0.43674316 1.0
P P17 1 0.98510153 0.67382245 0.56325684 1.0
P P18 1 0.17382245 0.93674316 0.01489847 1.0
P P19 1 0.01489847 0.17382245 0.93674316 1.0
P P20 1 0.43674316 0.48510153 0.82617755 1.0
P P21 1 0.06325684 0.51489847 0.32617755 1.0
P P22 1 0.51489847 0.32617755 0.06325684 1.0
P P23 1 0.32617755 0.06325684 0.51489847 1.0
P P24 1 0.31176778 0.92529436 0.26504317 1.0
P P25 1 0.81176778 0.57470564 0.73495683 1.0
P P26 1 0.68823222 0.42529436 0.23495683 1.0
P P27 1 0.57470564 0.73495683 0.81176778 1.0
P P28 1 0.23495683 0.68823222 0.42529436 1.0
P P29 1 0.73495683 0.81176778 0.57470564 1.0
P P30 1 0.92529436 0.26504317 0.31176778 1.0
P P31 1 0.26504317 0.31176778 0.92529436 1.0
P P32 1 0.42529436 0.23495683 0.68823222 1.0
P P33 1 0.07470564 0.76504317 0.18823222 1.0
P P34 1 0.76504317 0.18823222 0.07470564 1.0
P P35 1 0.18823222 0.07470564 0.76504317 1.0
N N36 1 0.71214811 0.71214811 0.71214811 1.0
N N37 1 0.87975275 0.78532532 0.52116042 1.0
N N38 1 0.97883958 0.12024725 0.28532532 1.0
N N39 1 0.12024725 0.28532532 0.97883958 1.0
N N40 1 0.47883958 0.37975275 0.71467468 1.0
N N41 1 0.02116042 0.62024725 0.21467468 1.0
N N42 1 0.62024725 0.21467468 0.02116042 1.0
N N43 1 0.21467468 0.02116042 0.62024725 1.0
N N44 1 0.46145586 0.87506022 0.28691337 1.0
N N45 1 0.96145586 0.62493978 0.71308663 1.0
N N46 1 0.53854414 0.37506022 0.21308663 1.0
N N47 1 0.62493978 0.71308663 0.96145586 1.0
N N48 1 0.96472471 0.53527529 0.46472471 1.0
N N49 1 0.53527529 0.46472471 0.96472471 1.0
N N50 1 0.46472471 0.96472471 0.53527529 1.0
N N51 1 0.03527529 0.03527529 0.03527529 1.0
N N52 1 0.28785189 0.21214811 0.78785189 1.0
N N53 1 0.21214811 0.78785189 0.28785189 1.0
N N54 1 0.78785189 0.28785189 0.21214811 1.0
N N55 1 0.37975275 0.71467468 0.47883958 1.0
N N56 1 0.46199056 0.62994016 0.77224056 1.0
N N57 1 0.78532532 0.52116042 0.87975275 1.0
N N58 1 0.71467468 0.47883958 0.37975275 1.0
N N59 1 0.52116042 0.87975275 0.78532532 1.0
N N60 1 0.27224056 0.03800944 0.37005984 1.0
N N61 1 0.37005984 0.27224056 0.03800944 1.0
N N62 1 0.03800944 0.37005984 0.27224056 1.0
N N63 1 0.21308663 0.53854414 0.37506022 1.0
N N64 1 0.87005984 0.22775944 0.96199056 1.0
N N65 1 0.96199056 0.87005984 0.22775944 1.0
N N66 1 0.12993916 0.72775944 0.53800944 1.0
N N67 1 0.62994016 0.77224056 0.46199056 1.0
N N68 1 0.53800944 0.12993916 0.72775944 1.0
N N69 1 0.77224056 0.46199056 0.62994016 1.0
N N70 1 0.72775944 0.53800944 0.12993916 1.0
N N71 1 0.22775944 0.96199056 0.87005984 1.0
N N72 1 0.03854414 0.12493978 0.78691337 1.0
N N73 1 0.78691337 0.03854414 0.12493978 1.0
N N74 1 0.12493978 0.78691337 0.03854414 1.0
N N75 1 0.37506022 0.21308663 0.53854414 1.0
N N76 1 0.28691337 0.46145586 0.87506022 1.0
N N77 1 0.87506022 0.28691337 0.46145586 1.0
N N78 1 0.71308663 0.96145586 0.62493978 1.0
N N79 1 0.28532532 0.97883958 0.12024725 1.0