Ba6Si6CN14
高熵材料 HEAMP-ID: mp-1214762 · 空间群: P-6 (#174)
基础信息
化学式
Ba6Si6CN14
MP-ID
mp-1214762
元素数
4
位点数
81
密度
4.5538
g/cm³
体积
1,313.36
ų
晶胞参数 a
16.5427
Å
晶胞参数 b
16.5427
Å
晶胞参数 c
5.5417
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P-6
点群
-6
晶体系统
Hexagonal
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 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.58 | 4.7755 | 18.6 | (3,0,-3,0) |
| 19.28 | 4.6039 | 6.7 | (2,-1,-1,1) |
| 21.49 | 4.1357 | 7.9 | (4,-2,-2,0) |
| 26.90 | 3.3144 | 100.0 | (4,-2,-2,1) |
| 27.13 | 3.2867 | 1.7 | (5,-2,-3,0) |
| 27.62 | 3.2292 | 1.2 | (4,-1,-3,1) |
| 28.55 | 3.1263 | 15.7 | (5,-1,-4,0) |
| 29.70 | 3.0080 | 1.2 | (4,0,-4,1) |
| 32.31 | 2.7708 | 22.8 | (0,0,0,2) |
| 32.47 | 2.7571 | 7.0 | (6,-3,-3,0) |
| 32.89 | 2.7229 | 27.1 | (5,-1,-4,1) |
| 36.40 | 2.4685 | 5.7 | (6,-3,-3,1) |
| 37.53 | 2.3966 | 8.1 | (3,0,-3,2) |
| 37.67 | 2.3877 | 8.1 | (6,-6,0,0) |
| 37.67 | 2.3877 | 16.2 | (6,0,-6,0) |
| 39.13 | 2.3019 | 14.4 | (4,-2,-2,2) |
| 39.27 | 2.2941 | 2.6 | (7,-5,-2,0) |
| 39.27 | 2.2941 | 5.2 | (7,-2,-5,0) |
| 42.66 | 2.1196 | 14.1 | (7,-2,-5,1) |
| 42.68 | 2.1185 | 1.0 | (5,-2,-3,2) |
| 43.65 | 2.0736 | 7.3 | (5,-1,-4,2) |
| 43.78 | 2.0678 | 2.1 | (8,-4,-4,0) |
| 46.46 | 1.9544 | 6.4 | (6,-3,-3,2) |
| 46.90 | 1.9374 | 11.2 | (8,-4,-4,1) |
能量属性
形成能/原子
-1.19981
eV/atom
能量/原子
-7.49732
eV/atom
凸包距离
0.0378
eV/atom
未修正能量
-7.3101
eV/atom
体积/原子
16.21
ų
c/a 比
0.3350
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
0.6100
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000460
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 · 0.519
元素家族
Metalloid-Nonmetal
溶质分数
0.481
间隙分数
0.778
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.1311
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.4040
J/mol·K
Ω 参数
0.3753
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
48.244%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8738
越小混合越稳定
VEC
4.074
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-19.332
kJ/mol 且负值为放热混合
熵归一化
0.8159
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-1214762
参考引用
The crystal structure and related material properties of Ba6Si6CN14 were obtained from the Materials Project database (MP-ID: mp-1214762, 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_Ba6Si6CN14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.54270854
_cell_length_b 16.54270854
_cell_length_c 5.54167000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000216
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba6Si6CN14
_chemical_formula_sum 'Ba18 Si18 C3 N42'
_cell_volume 1313.36221927
_cell_formula_units_Z 3
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 0.51154900 0.68334700 0.50000000 1.0
Ba Ba1 1 0.31665300 0.82820200 0.50000000 1.0
Ba Ba2 1 0.17179800 0.48845100 0.50000000 1.0
Ba Ba3 1 0.48988100 0.13776400 0.50000000 1.0
Ba Ba4 1 0.86223600 0.35211700 0.50000000 1.0
Ba Ba5 1 0.64788300 0.51011900 0.50000000 1.0
Ba Ba6 1 0.52406300 0.84052200 0.00000000 1.0
Ba Ba7 1 0.15947800 0.68354000 0.00000000 1.0
Ba Ba8 1 0.31646000 0.47593700 0.00000000 1.0
Ba Ba9 1 0.65280700 0.16182500 0.00000000 1.0
Ba Ba10 1 0.83817500 0.49098200 0.00000000 1.0
Ba Ba11 1 0.50901800 0.34719300 0.00000000 1.0
Ba Ba12 1 0.84031000 0.82783400 0.50000000 1.0
Ba Ba13 1 0.17216600 0.01247700 0.50000000 1.0
Ba Ba14 1 0.98752300 0.15969000 0.50000000 1.0
Ba Ba15 1 0.82436400 0.01927400 0.00000000 1.0
Ba Ba16 1 0.98072600 0.80509000 0.00000000 1.0
Ba Ba17 1 0.19491000 0.17563600 0.00000000 1.0
Si Si18 1 0.55048100 0.97842500 0.50000000 1.0
Si Si19 1 0.02157500 0.57205600 0.50000000 1.0
Si Si20 1 0.42794400 0.44951900 0.50000000 1.0
Si Si21 1 0.35467800 0.11622200 0.00000000 1.0
Si Si22 1 0.88377800 0.23845600 0.00000000 1.0
Si Si23 1 0.76154400 0.64532200 0.00000000 1.0
Si Si24 1 0.35519800 0.23912400 0.50000000 1.0
Si Si25 1 0.76087600 0.11607400 0.50000000 1.0
Si Si26 1 0.88392600 0.64480200 0.50000000 1.0
Si Si27 1 0.42816200 0.97874800 0.00000000 1.0
Si Si28 1 0.02125200 0.44941400 0.00000000 1.0
Si Si29 1 0.55058600 0.57183800 0.00000000 1.0
Si Si30 1 0.68724000 0.90447500 0.50000000 1.0
Si Si31 1 0.09552500 0.78276500 0.50000000 1.0
Si Si32 1 0.21723500 0.31276000 0.50000000 1.0
Si Si33 1 0.68861800 0.78251100 0.00000000 1.0
Si Si34 1 0.21748900 0.90610700 0.00000000 1.0
Si Si35 1 0.09389300 0.31138200 0.00000000 1.0
C C36 1 0.00000000 0.00000000 0.00000000 1.0
C C37 1 0.33333300 0.66666700 0.00000000 1.0
C C38 1 0.66666700 0.33333300 0.50000000 1.0
N N39 1 0.44427500 0.09091900 0.00000000 1.0
N N40 1 0.90908100 0.35335700 0.00000000 1.0
N N41 1 0.64664300 0.55572500 0.00000000 1.0
N N42 1 0.66666700 0.33333300 0.27516000 1.0
N N43 1 0.66666700 0.33333300 0.72484000 1.0
N N44 1 0.64576200 0.09142900 0.50000000 1.0
N N45 1 0.90857100 0.55433300 0.50000000 1.0
N N46 1 0.44566700 0.35423800 0.50000000 1.0
N N47 1 0.57532900 0.88849700 0.50000000 1.0
N N48 1 0.11150300 0.68683300 0.50000000 1.0
N N49 1 0.31316700 0.42467100 0.50000000 1.0
N N50 1 0.70063900 0.85021500 0.24950900 1.0
N N51 1 0.14978500 0.85042400 0.24950900 1.0
N N52 1 0.70063900 0.85021500 0.75049100 1.0
N N53 1 0.14957600 0.29936100 0.24950900 1.0
N N54 1 0.14978500 0.85042400 0.75049100 1.0
N N55 1 0.14957600 0.29936100 0.75049100 1.0
N N56 1 0.36732400 0.18476800 0.24847600 1.0
N N57 1 0.81523200 0.18255600 0.24847600 1.0
N N58 1 0.36732400 0.18476800 0.75152400 1.0
N N59 1 0.81744400 0.63267600 0.24847600 1.0
N N60 1 0.81523200 0.18255600 0.75152400 1.0
N N61 1 0.81744400 0.63267600 0.75152400 1.0
N N62 1 0.33333300 0.66666700 0.22493500 1.0
N N63 1 0.33333300 0.66666700 0.77506500 1.0
N N64 1 0.00000000 0.00000000 0.22485600 1.0
N N65 1 0.00000000 0.00000000 0.77514400 1.0
N N66 1 0.77636100 0.01964700 0.50000000 1.0
N N67 1 0.98035300 0.75671400 0.50000000 1.0
N N68 1 0.24328600 0.22363900 0.50000000 1.0
N N69 1 0.57591300 0.68689300 0.00000000 1.0
N N70 1 0.31310700 0.88902000 0.00000000 1.0
N N71 1 0.11098000 0.42408700 0.00000000 1.0
N N72 1 0.48272000 0.96609900 0.25058600 1.0
N N73 1 0.03390100 0.51662100 0.25058600 1.0
N N74 1 0.48272000 0.96609900 0.74941400 1.0
N N75 1 0.48337900 0.51728000 0.25058600 1.0
N N76 1 0.03390100 0.51662100 0.74941400 1.0
N N77 1 0.48337900 0.51728000 0.74941400 1.0
N N78 1 0.77873500 0.75776600 0.00000000 1.0
N N79 1 0.24223400 0.02096900 0.00000000 1.0
N N80 1 0.97903100 0.22126500 0.00000000 1.0
