Ba6Nb14Si4O47
高熵材料 HEAMP-ID: mp-560469 · 空间群: P6_3cm (#185)
基础信息
化学式
Ba6Nb14Si4O47
MP-ID
mp-560469
元素数
4
位点数
142
密度
4.8078
g/cm³
体积
2,064.67
ų
晶胞参数 a
9.1816
Å
晶胞参数 b
9.1816
Å
晶胞参数 c
28.2806
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3cm
点群
6mm
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
Yes
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 |
|---|---|---|---|
| 6.25 | 14.1403 | 65.0 | (0,0,0,2) |
| 11.13 | 7.9515 | 8.8 | (1,0,-1,0) |
| 12.52 | 7.0701 | 5.6 | (0,0,0,4) |
| 16.78 | 5.2836 | 4.5 | (1,0,-1,4) |
| 18.83 | 4.7134 | 6.5 | (0,0,0,6) |
| 19.33 | 4.5908 | 8.3 | (2,-1,-1,0) |
| 19.59 | 4.5315 | 8.3 | (2,-1,-1,1) |
| 21.53 | 4.1274 | 14.6 | (2,-1,-1,3) |
| 21.92 | 4.0546 | 2.7 | (1,0,-1,6) |
| 22.36 | 3.9757 | 3.1 | (2,0,-2,0) |
| 23.10 | 3.8503 | 33.4 | (2,-1,-1,4) |
| 24.98 | 3.5645 | 12.6 | (2,-1,-1,5) |
| 25.19 | 3.5351 | 5.2 | (0,0,0,8) |
| 25.71 | 3.4654 | 42.5 | (2,0,-2,4) |
| 27.11 | 3.2887 | 13.9 | (2,-1,-1,6) |
| 27.61 | 3.2302 | 20.5 | (1,0,-1,8) |
| 29.39 | 3.0390 | 22.8 | (2,0,-2,6) |
| 29.45 | 3.0329 | 100.0 | (2,-1,-1,7) |
| 29.73 | 3.0054 | 37.0 | (3,-1,-2,0) |
| 29.90 | 2.9885 | 20.9 | (2,1,-3,1) |
| 29.90 | 2.9885 | 41.9 | (3,-1,-2,1) |
| 30.41 | 2.9397 | 1.2 | (3,-1,-2,2) |
| 31.24 | 2.8634 | 28.8 | (3,-1,-2,3) |
| 31.64 | 2.8281 | 2.7 | (0,0,0,10) |
能量属性
形成能/原子
-3.19776
eV/atom
能量/原子
-8.93280
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-8.4780
eV/atom
体积/原子
14.54
ų
c/a 比
3.0802
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
2.2709
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.001100
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
O · 0.662
元素家族
Metalloid-Nonmetal
溶质分数
0.338
间隙分数
0.056
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9641
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.0155
J/mol·K
Ω 参数
2.7349
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
54.301%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9531
越小混合越稳定
VEC
4.028
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-2.222
kJ/mol 且负值为放热混合
熵归一化
0.6954
固溶体倾向
0
相趋势
IM
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-560469
参考引用
The crystal structure and related material properties of Ba6Nb14Si4O47 were obtained from the Materials Project database (MP-ID: mp-560469, 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_Ba6Nb14Si4O47
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18155176
_cell_length_b 9.18155176
_cell_length_c 28.28056300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999826
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba6Nb14Si4O47
_chemical_formula_sum 'Ba12 Nb28 Si8 O94'
_cell_volume 2064.67102903
_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 0.00000000 0.58327700 0.01457300 1.0
Ba Ba1 1 0.60010200 0.00000000 0.29739800 1.0
Ba Ba2 1 0.58327700 0.58327700 0.51457300 1.0
Ba Ba3 1 0.41672300 0.41672300 0.01457300 1.0
Ba Ba4 1 0.60010200 0.60010200 0.79739800 1.0
Ba Ba5 1 0.41672300 0.00000000 0.51457300 1.0
Ba Ba6 1 0.39989800 0.00000000 0.79739800 1.0
Ba Ba7 1 0.39989800 0.39989800 0.29739800 1.0
Ba Ba8 1 0.00000000 0.39989800 0.79739800 1.0
Ba Ba9 1 0.00000000 0.41672300 0.51457300 1.0
Ba Ba10 1 0.58327700 0.00000000 0.01457300 1.0
Ba Ba11 1 0.00000000 0.60010200 0.29739800 1.0
Nb Nb12 1 0.21652100 0.00000000 0.94928500 1.0
Nb Nb13 1 0.66666700 0.33333300 0.41209400 1.0
Nb Nb14 1 0.00000000 0.76326300 0.58959300 1.0
Nb Nb15 1 0.00000000 0.78347900 0.44928500 1.0
Nb Nb16 1 0.00000000 0.25478300 0.36178500 1.0
Nb Nb17 1 0.74521700 0.74521700 0.36178500 1.0
Nb Nb18 1 0.76326300 0.76326300 0.08959300 1.0
Nb Nb19 1 0.78347900 0.78347900 0.94928500 1.0
Nb Nb20 1 0.25478300 0.25478300 0.86178500 1.0
Nb Nb21 1 0.74521700 0.00000000 0.86178500 1.0
Nb Nb22 1 0.00000000 0.23673700 0.08959300 1.0
Nb Nb23 1 0.78347900 0.00000000 0.44928500 1.0
Nb Nb24 1 0.33333300 0.66666700 0.91209400 1.0
Nb Nb25 1 0.23673700 0.00000000 0.08959300 1.0
Nb Nb26 1 0.23807800 0.00000000 0.22234300 1.0
Nb Nb27 1 0.76192200 0.76192200 0.22234300 1.0
Nb Nb28 1 0.21652100 0.21652100 0.44928500 1.0
Nb Nb29 1 0.25478300 0.00000000 0.36178500 1.0
Nb Nb30 1 0.00000000 0.74521700 0.86178500 1.0
Nb Nb31 1 0.00000000 0.23807800 0.22234300 1.0
Nb Nb32 1 0.66666700 0.33333300 0.91209400 1.0
Nb Nb33 1 0.00000000 0.21652100 0.94928500 1.0
Nb Nb34 1 0.76192200 0.00000000 0.72234300 1.0
Nb Nb35 1 0.00000000 0.76192200 0.72234300 1.0
Nb Nb36 1 0.23807800 0.23807800 0.72234300 1.0
Nb Nb37 1 0.76326300 0.00000000 0.58959300 1.0
Nb Nb38 1 0.23673700 0.23673700 0.58959300 1.0
Nb Nb39 1 0.33333300 0.66666700 0.41209400 1.0
Si Si40 1 0.66666700 0.33333300 0.21448200 1.0
Si Si41 1 0.66666700 0.33333300 0.59891700 1.0
Si Si42 1 0.66666700 0.33333300 0.71448200 1.0
Si Si43 1 0.33333300 0.66666700 0.09891700 1.0
Si Si44 1 0.66666700 0.33333300 0.09891700 1.0
Si Si45 1 0.33333300 0.66666700 0.59891700 1.0
Si Si46 1 0.33333300 0.66666700 0.71448200 1.0
Si Si47 1 0.33333300 0.66666700 0.21448200 1.0
O O48 1 0.00000000 0.28184700 0.15637900 1.0
O O49 1 0.81168400 0.81168400 0.87515400 1.0
O O50 1 0.69347900 0.51075600 0.23684500 1.0
O O51 1 0.82298400 0.82298400 0.72058300 1.0
O O52 1 0.00000000 0.18831600 0.87515400 1.0
O O53 1 0.00000000 0.17628200 0.59210600 1.0
O O54 1 0.00000000 0.82371800 0.09210600 1.0
O O55 1 0.52188500 0.83325000 0.44813500 1.0
O O56 1 0.00000000 0.81168400 0.37515400 1.0
O O57 1 0.17628200 0.00000000 0.59210600 1.0
O O58 1 0.18831600 0.18831600 0.37515400 1.0
O O59 1 0.82473900 0.31003700 0.36145000 1.0
O O60 1 0.51075600 0.81727700 0.73684500 1.0
O O61 1 0.81601500 0.51103100 0.57633000 1.0
O O62 1 0.69501700 0.18398500 0.57633000 1.0
O O63 1 0.31136500 0.47811500 0.44813500 1.0
O O64 1 0.00000000 0.23187200 0.43994800 1.0
O O65 1 0.17701600 0.17701600 0.22058300 1.0
O O66 1 0.51103100 0.81601500 0.57633000 1.0
O O67 1 0.81727700 0.30652100 0.23684500 1.0
O O68 1 0.82298400 0.00000000 0.22058300 1.0
O O69 1 0.47811500 0.31136500 0.44813500 1.0
O O70 1 0.66666700 0.33333300 0.65668400 1.0
O O71 1 0.21690400 0.00000000 0.01607000 1.0
O O72 1 0.30498300 0.48896900 0.57633000 1.0
O O73 1 0.81168400 0.00000000 0.37515400 1.0
O O74 1 0.68996300 0.17526100 0.86145000 1.0
O O75 1 0.66666700 0.33333300 0.15668400 1.0
O O76 1 0.68996300 0.51470200 0.36145000 1.0
O O77 1 0.00000000 0.76812800 0.93994800 1.0
O O78 1 0.69501700 0.51103100 0.07633000 1.0
O O79 1 0.51470200 0.82473900 0.86145000 1.0
O O80 1 0.28184700 0.00000000 0.15637900 1.0
O O81 1 0.31003700 0.82473900 0.36145000 1.0
O O82 1 0.30498300 0.81601500 0.07633000 1.0
O O83 1 0.48924400 0.18272300 0.23684500 1.0
O O84 1 0.51470200 0.68996300 0.36145000 1.0
O O85 1 0.51075600 0.69347900 0.23684500 1.0
O O86 1 0.30652100 0.48924400 0.73684500 1.0
O O87 1 0.16675000 0.47811500 0.94813500 1.0
O O88 1 0.30652100 0.81727700 0.23684500 1.0
O O89 1 0.18398500 0.48896900 0.07633000 1.0
O O90 1 0.83325000 0.31136500 0.94813500 1.0
O O91 1 0.47811500 0.16675000 0.94813500 1.0
O O92 1 0.00000000 0.21690400 0.01607000 1.0
O O93 1 0.76812800 0.00000000 0.93994800 1.0
O O94 1 0.00000000 0.71815300 0.65637900 1.0
O O95 1 0.78222600 0.00000000 0.79640600 1.0
O O96 1 0.17701600 0.00000000 0.72058300 1.0
O O97 1 0.23187200 0.00000000 0.43994800 1.0
O O98 1 0.82371800 0.00000000 0.09210600 1.0
O O99 1 0.17628200 0.17628200 0.09210600 1.0
O O100 1 0.33333300 0.66666700 0.65668400 1.0
O O101 1 0.51103100 0.69501700 0.07633000 1.0
O O102 1 0.33333300 0.66666700 0.15668400 1.0
O O103 1 0.16675000 0.68863500 0.44813500 1.0
O O104 1 0.71815300 0.00000000 0.65637900 1.0
O O105 1 0.00000000 0.78309600 0.51607000 1.0
O O106 1 0.68863500 0.52188500 0.94813500 1.0
O O107 1 0.31003700 0.48529800 0.86145000 1.0
O O108 1 0.17526100 0.68996300 0.86145000 1.0
O O109 1 0.28184700 0.28184700 0.65637900 1.0
O O110 1 0.00000000 0.21777400 0.29640600 1.0
O O111 1 0.18272300 0.48924400 0.23684500 1.0
O O112 1 0.21690400 0.21690400 0.51607000 1.0
O O113 1 0.00000000 0.82298400 0.22058300 1.0
O O114 1 0.81601500 0.30498300 0.07633000 1.0
O O115 1 0.71815300 0.71815300 0.15637900 1.0
O O116 1 0.78309600 0.00000000 0.51607000 1.0
O O117 1 0.82371800 0.82371800 0.59210600 1.0
O O118 1 0.78309600 0.78309600 0.01607000 1.0
O O119 1 0.48896900 0.30498300 0.57633000 1.0
O O120 1 0.21777400 0.21777400 0.79640600 1.0
O O121 1 0.31136500 0.83325000 0.94813500 1.0
O O122 1 0.82473900 0.51470200 0.86145000 1.0
O O123 1 0.18398500 0.69501700 0.57633000 1.0
O O124 1 0.48529800 0.17526100 0.36145000 1.0
O O125 1 0.83325000 0.52188500 0.44813500 1.0
O O126 1 0.81727700 0.51075600 0.73684500 1.0
O O127 1 0.00000000 0.78222600 0.79640600 1.0
O O128 1 0.48529800 0.31003700 0.86145000 1.0
O O129 1 0.18272300 0.69347900 0.73684500 1.0
O O130 1 0.17526100 0.48529800 0.36145000 1.0
O O131 1 0.18831600 0.00000000 0.87515400 1.0
O O132 1 0.52188500 0.68863500 0.94813500 1.0
O O133 1 0.00000000 0.17701600 0.72058300 1.0
O O134 1 0.76812800 0.76812800 0.43994800 1.0
O O135 1 0.23187200 0.23187200 0.93994800 1.0
O O136 1 0.69347900 0.18272300 0.73684500 1.0
O O137 1 0.68863500 0.16675000 0.44813500 1.0
O O138 1 0.48924400 0.30652100 0.73684500 1.0
O O139 1 0.48896900 0.18398500 0.07633000 1.0
O O140 1 0.21777400 0.00000000 0.29640600 1.0
O O141 1 0.78222600 0.78222600 0.29640600 1.0
