基础信息
化学式
Ba19(InN)9
MP-ID
mp-684007
元素数
3
位点数
74
密度
5.2073
g/cm³
体积
2,403.54
ų
晶胞参数 a
8.0597
Å
晶胞参数 b
10.2786
Å
晶胞参数 c
29.5009
Å
α 角
96.90
°
β 角
97.79
°
γ 角
89.96
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.51038
eV/atom
能量/原子
-4.19518
eV/atom
凸包距离
0.0234
eV/atom
未修正能量
-4.1074
eV/atom
体积/原子
32.48
ų
c/a 比
3.6603
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
0.0799
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000030
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
Ba · 0.514
元素家族
N/A
溶质分数
0.486
间隙分数
0.243
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.501
家族
Interstitial Alloy
基质元素
Ba · 0.514
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-684007
参考引用
The crystal structure and related material properties of Ba19(InN)9 were obtained from the Materials Project database (MP-ID: mp-684007, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Ba19(InN)9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05968700
_cell_length_b 10.27859767
_cell_length_c 29.50092075
_cell_angle_alpha 96.90027041
_cell_angle_beta 97.78787696
_cell_angle_gamma 89.95870016
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba19(InN)9
_chemical_formula_sum 'Ba38 In18 N18'
_cell_volume 2403.54270719
_cell_formula_units_Z 2
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
Ba Ba0 1 0.94273000 0.12748000 0.88298700 1.0
Ba Ba1 1 0.28998200 0.18937300 0.12746900 1.0
Ba Ba2 1 0.75334700 0.99611100 0.50466600 1.0
Ba Ba3 1 0.78597400 0.36092900 0.57465700 1.0
Ba Ba4 1 0.86217200 0.30648300 0.71755800 1.0
Ba Ba5 1 0.95319700 0.94652100 0.38097000 1.0
Ba Ba6 1 0.05734100 0.87155000 0.11734700 1.0
Ba Ba7 1 0.33872400 0.95958900 0.23449500 1.0
Ba Ba8 1 0.21283500 0.63901700 0.42513900 1.0
Ba Ba9 1 0.04815300 0.05382600 0.61890200 1.0
Ba Ba10 1 0.98699800 0.32188400 0.46369000 1.0
Ba Ba11 1 0.71043400 0.81025100 0.87223600 1.0
Ba Ba12 1 0.66141500 0.04062300 0.76542600 1.0
Ba Ba13 1 0.82814000 0.79654300 0.65685200 1.0
Ba Ba14 1 0.42870200 0.94409300 0.38061700 1.0
Ba Ba15 1 0.16309800 0.80916300 0.87228200 1.0
Ba Ba16 1 0.22859000 0.99911300 0.00004000 1.0
Ba Ba17 1 0.68023400 0.41835600 0.83714700 1.0
Ba Ba18 1 0.57237900 0.05505100 0.61932200 1.0
Ba Ba19 1 0.83793400 0.19032900 0.12775500 1.0
Ba Ba20 1 0.77111400 0.99977700 0.00005100 1.0
Ba Ba21 1 0.32262500 0.58083400 0.16267200 1.0
Ba Ba22 1 0.88525300 0.67198500 0.77059600 1.0
Ba Ba23 1 0.10666600 0.03757200 0.76492000 1.0
Ba Ba24 1 0.84210800 0.58123900 0.16262100 1.0
Ba Ba25 1 0.02408600 0.37308000 0.04801900 1.0
Ba Ba26 1 0.71474800 0.65039700 0.42638200 1.0
Ba Ba27 1 0.52426400 0.67894400 0.53579800 1.0
Ba Ba28 1 0.01214100 0.67678800 0.53593900 1.0
Ba Ba29 1 0.28617500 0.34973500 0.57310500 1.0
Ba Ba30 1 0.17439500 0.20293900 0.34289800 1.0
Ba Ba31 1 0.16003500 0.41762500 0.83739700 1.0
Ba Ba32 1 0.47613400 0.32352700 0.46373000 1.0
Ba Ba33 1 0.11594300 0.32743400 0.22921900 1.0
Ba Ba34 1 0.24893900 0.00417400 0.49524300 1.0
Ba Ba35 1 0.97563800 0.62619500 0.95174300 1.0
Ba Ba36 1 0.89272600 0.96210400 0.23515700 1.0
Ba Ba37 1 0.13978700 0.69334500 0.28227300 1.0
In In38 1 0.64176700 0.65117700 0.27726500 1.0
In In39 1 0.33200300 0.66647500 0.04453700 1.0
In In40 1 0.66610200 0.22014500 0.33211600 1.0
In In41 1 0.33620500 0.77987000 0.66743800 1.0
In In42 1 0.28720300 0.33200100 0.95547400 1.0
In In43 1 0.71184200 0.66537100 0.04430000 1.0
In In44 1 0.54130000 0.53568100 0.67423900 1.0
In In45 1 0.66773100 0.33408300 0.95499900 1.0
In In46 1 0.13426800 0.53725500 0.67410400 1.0
In In47 1 0.86836500 0.46175600 0.32546200 1.0
In In48 1 0.61912900 0.33930200 0.23567800 1.0
In In49 1 0.38185200 0.66122600 0.76397400 1.0
In In50 1 0.47426800 0.59631300 0.95192900 1.0
In In51 1 0.46031300 0.46425500 0.32547200 1.0
In In52 1 0.36186000 0.34959700 0.72320200 1.0
In In53 1 0.44611700 0.13040500 0.89057900 1.0
In In54 1 0.55505200 0.86668900 0.11018700 1.0
In In55 1 0.52315600 0.40186100 0.04754900 1.0
N N56 1 0.09242000 0.08957100 0.18614900 1.0
N N57 1 0.47370200 0.80889500 0.45385500 1.0
N N58 1 0.90327900 0.25392300 0.80426900 1.0
N N59 1 0.07325500 0.39762800 0.14435700 1.0
N N60 1 0.01806000 0.19098000 0.54591600 1.0
N N61 1 0.52674300 0.18992700 0.54610000 1.0
N N62 1 0.75138000 0.51348200 0.50630200 1.0
N N63 1 0.02898600 0.10830300 0.05872600 1.0
N N64 1 0.98260200 0.80915900 0.45459700 1.0
N N65 1 0.15213400 0.94320200 0.30724600 1.0
N N66 1 0.90709800 0.90989000 0.81382200 1.0
N N67 1 0.24501400 0.48531700 0.49300400 1.0
N N68 1 0.84849900 0.05656100 0.69246500 1.0
N N69 1 0.92897900 0.60141700 0.85540300 1.0
N N70 1 0.09883400 0.74481500 0.19554600 1.0
N N71 1 0.97068600 0.89187800 0.94106800 1.0
N N72 1 0.20972800 0.11634600 0.41937200 1.0
N N73 1 0.79027400 0.88198300 0.58024900 1.0