LiNiBP2H6O11
高熵材料 HEAMP-ID: mp-1212004 · 空间群: P6_122 (#178)
基础信息
化学式
LiNiBP2H6O11
MP-ID
mp-1212004
元素数
6
位点数
132
密度
2.5788
g/cm³
体积
1,238.01
ų
晶胞参数 a
9.4882
Å
晶胞参数 b
9.4882
Å
晶胞参数 c
15.8790
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_122
点群
622
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 |
|---|---|---|---|
| 10.77 | 8.2171 | 59.8 | (1,0,-1,0) |
| 12.13 | 7.2978 | 92.6 | (1,0,-1,1) |
| 15.52 | 5.7097 | 100.0 | (1,0,-1,2) |
| 18.70 | 4.7441 | 19.1 | (2,-1,-1,0) |
| 19.53 | 4.5456 | 36.5 | (2,-1,-1,1) |
| 21.63 | 4.1085 | 2.4 | (2,0,-2,0) |
| 21.82 | 4.0725 | 15.1 | (2,-1,-1,2) |
| 22.35 | 3.9775 | 72.1 | (2,0,-2,1) |
| 24.39 | 3.6489 | 20.8 | (2,0,-2,2) |
| 24.39 | 3.6489 | 10.4 | (2,-2,0,2) |
| 24.91 | 3.5745 | 23.9 | (1,0,-1,4) |
| 25.21 | 3.5328 | 1.3 | (2,-1,-1,3) |
| 27.48 | 3.2455 | 59.0 | (2,0,-2,3) |
| 28.74 | 3.1058 | 15.0 | (3,-1,-2,0) |
| 29.30 | 3.0480 | 24.0 | (2,1,-3,1) |
| 29.30 | 3.0480 | 48.0 | (3,-1,-2,1) |
| 29.34 | 3.0445 | 8.5 | (2,-1,-1,4) |
| 30.17 | 2.9623 | 23.8 | (1,0,-1,5) |
| 30.92 | 2.8923 | 29.4 | (3,-1,-2,2) |
| 31.33 | 2.8548 | 31.3 | (2,0,-2,4) |
| 32.69 | 2.7390 | 48.8 | (3,0,-3,0) |
| 33.45 | 2.6787 | 19.8 | (3,-1,-2,3) |
| 33.87 | 2.6465 | 47.1 | (0,0,0,6) |
| 34.64 | 2.5893 | 10.0 | (3,0,-3,2) |
能量属性
形成能/原子
-2.02153
eV/atom
能量/原子
-6.56689
eV/atom
凸包距离
0.0133
eV/atom
未修正能量
-6.1079
eV/atom
体积/原子
9.38
ų
c/a 比
1.6735
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
Yes
总磁矩
12.0014
μB
磁有序
FM
磁性位点数
6
磁化强度/体积
0.009690
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 · 0.500
元素家族
Metalloid-Nonmetal
溶质分数
0.500
间隙分数
0.136
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.3404
高熵判据（>1.0 视为高熵）
混合熵 ΔS
11.1442
J/mol·K
Ω 参数
0.9281
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.703%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7392
越小混合越稳定
VEC
3.364
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-3.194
kJ/mol 且负值为放热混合
熵归一化
0.7481
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-1212004
参考引用
The crystal structure and related material properties of LiNiBP2H6O11 were obtained from the Materials Project database (MP-ID: mp-1212004, 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_LiNiBP2H6O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.48823924
_cell_length_b 9.48823924
_cell_length_c 15.87896100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999470
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNiBP2H6O11
_chemical_formula_sum 'Li6 Ni6 B6 P12 H36 O66'
_cell_volume 1238.00953676
_cell_formula_units_Z 6
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
Li Li0 1 0.22869000 0.45738000 0.25000000 1.0
Li Li1 1 0.54262000 0.77131000 0.58333300 1.0
Li Li2 1 0.77131000 0.54262000 0.75000000 1.0
Li Li3 1 0.45738000 0.22869000 0.08333300 1.0
Li Li4 1 0.22869000 0.77131000 0.91666700 1.0
Li Li5 1 0.77131000 0.22869000 0.41666700 1.0
Ni Ni6 1 0.54980700 0.09961400 0.25000000 1.0
Ni Ni7 1 0.90038600 0.45019300 0.58333300 1.0
Ni Ni8 1 0.45019300 0.90038600 0.75000000 1.0
Ni Ni9 1 0.09961400 0.54980700 0.08333300 1.0
Ni Ni10 1 0.54980700 0.45019300 0.91666700 1.0
Ni Ni11 1 0.45019300 0.54980700 0.41666700 1.0
B B12 1 0.84680800 0.69361700 0.25000000 1.0
B B13 1 0.30638300 0.15319200 0.58333300 1.0
B B14 1 0.15319200 0.30638300 0.75000000 1.0
B B15 1 0.69361700 0.84680800 0.08333300 1.0
B B16 1 0.84680800 0.15319200 0.91666700 1.0
B B17 1 0.15319200 0.84680800 0.41666700 1.0
P P18 1 0.39179100 0.16803900 0.41372400 1.0
P P19 1 0.83196100 0.22375300 0.74705700 1.0
P P20 1 0.60820900 0.83196100 0.91372400 1.0
P P21 1 0.16803900 0.39179100 0.91960900 1.0
P P22 1 0.77624700 0.60820900 0.08039100 1.0
P P23 1 0.16803900 0.77624700 0.24705700 1.0
P P24 1 0.22375300 0.83196100 0.58627600 1.0
P P25 1 0.83196100 0.60820900 0.41960900 1.0
P P26 1 0.22375300 0.39179100 0.58039100 1.0
P P27 1 0.77624700 0.16803900 0.08627600 1.0
P P28 1 0.60820900 0.77624700 0.25294300 1.0
P P29 1 0.39179100 0.22375300 0.75294300 1.0
H H30 1 0.30346900 0.43857400 0.06879100 1.0
H H31 1 0.56142600 0.86489500 0.40212400 1.0
H H32 1 0.69653100 0.56142600 0.56879100 1.0
H H33 1 0.43857400 0.30346900 0.26454200 1.0
H H34 1 0.13510500 0.69653100 0.73545800 1.0
H H35 1 0.43857400 0.13510500 0.90212400 1.0
H H36 1 0.86489500 0.56142600 0.93120900 1.0
H H37 1 0.56142600 0.69653100 0.76454200 1.0
H H38 1 0.86489500 0.30346900 0.23545800 1.0
H H39 1 0.13510500 0.43857400 0.43120900 1.0
H H40 1 0.69653100 0.13510500 0.59787600 1.0
H H41 1 0.30346900 0.86489500 0.09787600 1.0
H H42 1 0.14955100 0.11778000 0.04113900 1.0
H H43 1 0.88222000 0.03177100 0.37447200 1.0
H H44 1 0.85044900 0.88222000 0.54113900 1.0
H H45 1 0.11778000 0.14955100 0.29219500 1.0
H H46 1 0.96822900 0.85044900 0.70780500 1.0
H H47 1 0.11778000 0.96822900 0.87447200 1.0
H H48 1 0.03177100 0.88222000 0.95886100 1.0
H H49 1 0.88222000 0.85044900 0.79219500 1.0
H H50 1 0.03177100 0.14955100 0.20780500 1.0
H H51 1 0.96822900 0.11778000 0.45886100 1.0
H H52 1 0.85044900 0.96822900 0.62552800 1.0
H H53 1 0.14955100 0.03177100 0.12552800 1.0
H H54 1 0.39097300 0.59476600 0.12484100 1.0
H H55 1 0.40523400 0.79620700 0.45817500 1.0
H H56 1 0.60902700 0.40523400 0.62484100 1.0
H H57 1 0.59476600 0.39097300 0.20849200 1.0
H H58 1 0.20379300 0.60902700 0.79150800 1.0
H H59 1 0.59476600 0.20379300 0.95817500 1.0
H H60 1 0.79620700 0.40523400 0.87515900 1.0
H H61 1 0.40523400 0.60902700 0.70849200 1.0
H H62 1 0.79620700 0.39097300 0.29150800 1.0
H H63 1 0.20379300 0.59476600 0.37515900 1.0
H H64 1 0.60902700 0.20379300 0.54182500 1.0
H H65 1 0.39097300 0.79620700 0.04182500 1.0
O O66 1 0.42006000 0.18210700 0.51258500 1.0
O O67 1 0.81789300 0.23795300 0.84591800 1.0
O O68 1 0.57994000 0.81789300 0.01258500 1.0
O O69 1 0.18210700 0.42006000 0.82074900 1.0
O O70 1 0.76204700 0.57994000 0.17925100 1.0
O O71 1 0.18210700 0.76204700 0.34591800 1.0
O O72 1 0.23795300 0.81789300 0.48741500 1.0
O O73 1 0.81789300 0.57994000 0.32074900 1.0
O O74 1 0.23795300 0.42006000 0.67925100 1.0
O O75 1 0.76204700 0.18210700 0.98741500 1.0
O O76 1 0.57994000 0.76204700 0.15408200 1.0
O O77 1 0.42006000 0.23795300 0.65408200 1.0
O O78 1 0.28440800 0.49438500 0.11670600 1.0
O O79 1 0.50561500 0.79002300 0.45003900 1.0
O O80 1 0.71559200 0.50561500 0.61670600 1.0
O O81 1 0.49438500 0.28440800 0.21662700 1.0
O O82 1 0.20997700 0.71559200 0.78337300 1.0
O O83 1 0.49438500 0.20997700 0.95003900 1.0
O O84 1 0.79002300 0.50561500 0.88329400 1.0
O O85 1 0.50561500 0.71559200 0.71662700 1.0
O O86 1 0.79002300 0.28440800 0.28337300 1.0
O O87 1 0.20997700 0.49438500 0.38329400 1.0
O O88 1 0.71559200 0.20997700 0.54996100 1.0
O O89 1 0.28440800 0.79002300 0.04996100 1.0
O O90 1 0.21585000 0.01971800 0.39788300 1.0
O O91 1 0.98028200 0.19613200 0.73121700 1.0
O O92 1 0.78415000 0.98028200 0.89788300 1.0
O O93 1 0.01971800 0.21585000 0.93545000 1.0
O O94 1 0.80386800 0.78415000 0.06455000 1.0
O O95 1 0.01971800 0.80386800 0.23121700 1.0
O O96 1 0.19613200 0.98028200 0.60211700 1.0
O O97 1 0.98028200 0.78415000 0.43545000 1.0
O O98 1 0.19613200 0.21585000 0.56455000 1.0
O O99 1 0.80386800 0.01971800 0.10211700 1.0
O O100 1 0.78415000 0.80386800 0.26878300 1.0
O O101 1 0.21585000 0.19613200 0.76878300 1.0
O O102 1 0.61219100 0.13426200 0.12156400 1.0
O O103 1 0.86573800 0.47792900 0.45489700 1.0
O O104 1 0.38780900 0.86573800 0.62156400 1.0
O O105 1 0.13426200 0.61219100 0.21177000 1.0
O O106 1 0.52207100 0.38780900 0.78823000 1.0
O O107 1 0.13426200 0.52207100 0.95489700 1.0
O O108 1 0.47792900 0.86573800 0.87843600 1.0
O O109 1 0.86573800 0.38780900 0.71177000 1.0
O O110 1 0.47792900 0.61219100 0.28823000 1.0
O O111 1 0.52207100 0.13426200 0.37843600 1.0
O O112 1 0.38780900 0.52207100 0.54510300 1.0
O O113 1 0.61219100 0.47792900 0.04510300 1.0
O O114 1 0.39146100 0.31653400 0.37768700 1.0
O O115 1 0.68346600 0.07492700 0.71102000 1.0
O O116 1 0.60853900 0.68346600 0.87768700 1.0
O O117 1 0.31653400 0.39146100 0.95564700 1.0
O O118 1 0.92507300 0.60853900 0.04435300 1.0
O O119 1 0.31653400 0.92507300 0.21102000 1.0
O O120 1 0.07492700 0.68346600 0.62231300 1.0
O O121 1 0.68346600 0.60853900 0.45564700 1.0
O O122 1 0.07492700 0.39146100 0.54435300 1.0
O O123 1 0.92507300 0.31653400 0.12231300 1.0
O O124 1 0.60853900 0.92507300 0.28898000 1.0
O O125 1 0.39146100 0.07492700 0.78898000 1.0
O O126 1 0.10970900 0.21941800 0.25000000 1.0
O O127 1 0.78058200 0.89029100 0.58333300 1.0
O O128 1 0.89029100 0.78058200 0.75000000 1.0
O O129 1 0.21941800 0.10970900 0.08333300 1.0
O O130 1 0.10970900 0.89029100 0.91666700 1.0
O O131 1 0.89029100 0.10970900 0.41666700 1.0
