基础信息
化学式
Na7MnN4
MP-ID
mp-1245351
元素数
3
位点数
96
密度
2.1752
g/cm³
体积
1,660.50
ų
晶胞参数 a
11.8417
Å
晶胞参数 b
11.8417
Å
晶胞参数 c
11.8417
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P-43n
点群
-43m
晶体系统
Cubic
Bravais 格子
cP
稳定性
No
堆积分数
0.5236
能量属性
形成能/原子
-0.02750
eV/atom
能量/原子
-6.37313
eV/atom
凸包距离
0.1816
eV/atom
未修正能量
-4.2471
eV/atom
体积/原子
17.30
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
0.0895
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000050
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
Na · 0.583
元素家族
Alkali-AlkEarth
溶质分数
0.417
间隙分数
0.333
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.8877
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.3803
J/mol·K
Ω 参数
0.0277
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
35.661%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9726
越小混合越稳定
VEC
2.833
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-96.839
kJ/mol 且负值为放热混合
熵归一化
0.8080
固溶体倾向
0
相趋势
AM
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-1245351
参考引用
The crystal structure and related material properties of Na7MnN4 were obtained from the Materials Project database (MP-ID: mp-1245351, 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_Na7MnN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.84168151
_cell_length_b 11.84168151
_cell_length_c 11.84168151
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na7MnN4
_chemical_formula_sum 'Na56 Mn8 N32'
_cell_volume 1660.50477490
_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
Na Na0 1 0.00000000 -0.00000000 0.50000000 1.0
Na Na1 1 0.00000000 0.50000000 -0.00000000 1.0
Na Na2 1 0.50000000 -0.00000000 -0.00000000 1.0
Na Na3 1 0.50000000 -0.00000000 0.50000000 1.0
Na Na4 1 0.50000000 0.50000000 -0.00000000 1.0
Na Na5 1 0.00000000 0.50000000 0.50000000 1.0
Na Na6 1 0.00000000 0.50000000 0.25000000 1.0
Na Na7 1 0.50000000 0.75000000 -0.00000000 1.0
Na Na8 1 0.25000000 0.00000000 0.50000000 1.0
Na Na9 1 0.50000000 0.25000000 -0.00000000 1.0
Na Na10 1 0.75000000 -0.00000000 0.50000000 1.0
Na Na11 1 0.00000000 0.50000000 0.75000000 1.0
Na Na12 1 0.30408834 0.69591166 0.30408834 1.0
Na Na13 1 0.69591166 0.30408834 0.30408834 1.0
Na Na14 1 0.30408834 0.30408834 0.69591166 1.0
Na Na15 1 0.69591166 0.69591166 0.69591166 1.0
Na Na16 1 0.80408834 0.80408834 0.19591166 1.0
Na Na17 1 0.19591166 0.80408834 0.80408834 1.0
Na Na18 1 0.80408834 0.19591166 0.80408834 1.0
Na Na19 1 0.19591166 0.19591166 0.19591166 1.0
Na Na20 1 0.50000000 0.50000000 0.25390729 1.0
Na Na21 1 0.50000000 0.74609271 0.50000000 1.0
Na Na22 1 0.25390729 0.50000000 0.50000000 1.0
Na Na23 1 0.50000000 0.25390729 0.50000000 1.0
Na Na24 1 0.74609271 0.50000000 0.50000000 1.0
Na Na25 1 0.50000000 0.50000000 0.74609271 1.0
Na Na26 1 0.00000000 0.75390729 -0.00000000 1.0
Na Na27 1 0.00000000 0.00000000 0.24609271 1.0
Na Na28 1 0.75390729 0.00000000 -0.00000000 1.0
Na Na29 1 0.00000000 0.00000000 0.75390729 1.0
Na Na30 1 0.24609271 0.00000000 -0.00000000 1.0
Na Na31 1 0.00000000 0.24609271 -0.00000000 1.0
Na Na32 1 0.55842301 0.76341698 0.24471973 1.0
Na Na33 1 0.23658302 0.75528027 0.55842301 1.0
Na Na34 1 0.24471973 0.44157699 0.23658302 1.0
Na Na35 1 0.44157699 0.23658302 0.24471973 1.0
Na Na36 1 0.76341698 0.24471973 0.55842301 1.0
Na Na37 1 0.75528027 0.55842301 0.23658302 1.0
Na Na38 1 0.55842301 0.23658302 0.75528027 1.0
Na Na39 1 0.23658302 0.24471973 0.44157699 1.0
Na Na40 1 0.24471973 0.55842301 0.76341698 1.0
Na Na41 1 0.44157699 0.76341698 0.75528027 1.0
Na Na42 1 0.76341698 0.75528027 0.44157699 1.0
Na Na43 1 0.75528027 0.44157699 0.76341698 1.0
Na Na44 1 0.05842301 0.74471973 0.26341698 1.0
Na Na45 1 0.73658302 0.05842301 0.25528027 1.0
Na Na46 1 0.74471973 0.73658302 0.94157699 1.0
Na Na47 1 0.94157699 0.74471973 0.73658302 1.0
Na Na48 1 0.26341698 0.05842301 0.74471973 1.0
Na Na49 1 0.25528027 0.73658302 0.05842301 1.0
Na Na50 1 0.05842301 0.25528027 0.73658302 1.0
Na Na51 1 0.73658302 0.94157699 0.74471973 1.0
Na Na52 1 0.74471973 0.26341698 0.05842301 1.0
Na Na53 1 0.94157699 0.25528027 0.26341698 1.0
Na Na54 1 0.26341698 0.94157699 0.25528027 1.0
Na Na55 1 0.25528027 0.26341698 0.94157699 1.0
Mn Mn56 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn57 1 0.00000000 -0.00000000 -0.00000000 1.0
Mn Mn58 1 0.50000000 0.00000000 0.25000000 1.0
Mn Mn59 1 0.00000000 0.75000000 0.50000000 1.0
Mn Mn60 1 0.25000000 0.50000000 -0.00000000 1.0
Mn Mn61 1 0.00000000 0.25000000 0.50000000 1.0
Mn Mn62 1 0.75000000 0.50000000 -0.00000000 1.0
Mn Mn63 1 0.50000000 0.00000000 0.75000000 1.0
N N64 1 0.41509958 0.58490042 0.41509958 1.0
N N65 1 0.58490042 0.41509958 0.41509958 1.0
N N66 1 0.41509958 0.41509958 0.58490042 1.0
N N67 1 0.58490042 0.58490042 0.58490042 1.0
N N68 1 0.91509958 0.91509958 0.08490042 1.0
N N69 1 0.08490042 0.91509958 0.91509958 1.0
N N70 1 0.91509958 0.08490042 0.91509958 1.0
N N71 1 0.08490042 0.08490042 0.08490042 1.0
N N72 1 0.43687735 0.89616726 0.16274249 1.0
N N73 1 0.10383274 0.83725751 0.43687735 1.0
N N74 1 0.16274249 0.56312265 0.10383274 1.0
N N75 1 0.56312265 0.10383274 0.16274249 1.0
N N76 1 0.89616726 0.16274249 0.43687735 1.0
N N77 1 0.83725751 0.43687735 0.10383274 1.0
N N78 1 0.43687735 0.10383274 0.83725751 1.0
N N79 1 0.10383274 0.16274249 0.56312265 1.0
N N80 1 0.16274249 0.43687735 0.89616726 1.0
N N81 1 0.56312265 0.89616726 0.83725751 1.0
N N82 1 0.89616726 0.83725751 0.56312265 1.0
N N83 1 0.83725751 0.56312265 0.89616726 1.0
N N84 1 0.93687735 0.66274249 0.39616726 1.0
N N85 1 0.60383274 0.93687735 0.33725751 1.0
N N86 1 0.66274249 0.60383274 0.06312265 1.0
N N87 1 0.06312265 0.66274249 0.60383274 1.0
N N88 1 0.39616726 0.93687735 0.66274249 1.0
N N89 1 0.33725751 0.60383274 0.93687735 1.0
N N90 1 0.93687735 0.33725751 0.60383274 1.0
N N91 1 0.60383274 0.06312265 0.66274249 1.0
N N92 1 0.66274249 0.39616726 0.93687735 1.0
N N93 1 0.06312265 0.33725751 0.39616726 1.0
N N94 1 0.39616726 0.06312265 0.33725751 1.0
N N95 1 0.33725751 0.39616726 0.06312265 1.0