NiH12(BrO6)2
高熵材料 HEAMP-ID: mp-695957 · 空间群: Pa-3 (#205)
基础信息
化学式
NiH12(BrO6)2
MP-ID
mp-695957
元素数
4
位点数
108
密度
2.0350
g/cm³
体积
1,379.31
ų
晶胞参数 a
11.1315
Å
晶胞参数 b
11.1315
Å
晶胞参数 c
11.1315
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pa-3
点群
m-3
晶体系统
Cubic
Bravais 格子
cP
稳定性
No
堆积分数
0.5236
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 |
|---|---|---|---|
| 13.78 | 6.4268 | 42.0 | (1,1,1) |
| 17.82 | 4.9782 | 40.8 | (2,1,0) |
| 19.53 | 4.5444 | 19.0 | (2,1,1) |
| 22.59 | 3.9356 | 45.5 | (2,2,0) |
| 23.98 | 3.7105 | 45.1 | (3,0,0) |
| 26.56 | 3.3563 | 100.0 | (3,1,1) |
| 28.92 | 3.0873 | 1.2 | (3,2,0) |
| 30.04 | 2.9750 | 30.6 | (3,2,1) |
| 32.17 | 2.7829 | 3.0 | (4,0,0) |
| 33.18 | 2.6998 | 15.3 | (3,2,2) |
| 34.17 | 2.6237 | 5.9 | (4,1,1) |
| 35.14 | 2.5537 | 27.6 | (3,3,1) |
| 36.08 | 2.4891 | 32.3 | (4,2,0) |
| 37.01 | 2.4291 | 6.6 | (4,2,1) |
| 41.36 | 2.1831 | 22.0 | (4,3,1) |
| 42.18 | 2.1423 | 28.8 | (3,3,3) |
| 43.80 | 2.0671 | 7.4 | (4,3,2) |
| 44.58 | 2.0323 | 12.3 | (5,2,1) |
| 46.13 | 1.9678 | 11.3 | (4,4,0) |
| 46.89 | 1.9378 | 5.5 | (5,2,2) |
| 48.37 | 1.8816 | 17.3 | (5,3,1) |
| 49.11 | 1.8553 | 25.8 | (6,0,0) |
| 50.54 | 1.8058 | 10.7 | (6,1,1) |
| 52.65 | 1.7385 | 15.0 | (6,2,1) |
能量属性
形成能/原子
-0.52450
eV/atom
能量/原子
-4.56790
eV/atom
凸包距离
0.4564
eV/atom
未修正能量
-4.1685
eV/atom
体积/原子
12.77
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
Yes
总磁矩
40.2271
μB
磁有序
FiM
磁性位点数
36
磁化强度/体积
0.029160
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
H · 0.444
元素家族
Alkali-AlkEarth
溶质分数
0.556
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0357
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.6107
J/mol·K
Ω 参数
0.0000
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
56.858%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6110
越小混合越稳定
VEC
2.963
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.000
kJ/mol 且负值为放热混合
熵归一化
0.7471
固溶体倾向
0
相趋势
IM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-695957
参考引用
The crystal structure and related material properties of NiH12(BrO6)2 were obtained from the Materials Project database (MP-ID: mp-695957, 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_NiH12(BrO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.13151100
_cell_length_b 11.13151100
_cell_length_c 11.13151100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiH12(BrO6)2
_chemical_formula_sum 'Ni4 H48 Br8 O48'
_cell_volume 1379.31150722
_cell_formula_units_Z 4
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
Ni Ni0 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni1 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni2 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0
H H4 1 0.04695500 0.63383900 0.20360400 1.0
H H5 1 0.95304500 0.13383900 0.29639600 1.0
H H6 1 0.45304500 0.36616100 0.70360400 1.0
H H7 1 0.54695500 0.86616100 0.79639600 1.0
H H8 1 0.20360400 0.04695500 0.63383900 1.0
H H9 1 0.29639600 0.95304500 0.13383900 1.0
H H10 1 0.70360400 0.45304500 0.36616100 1.0
H H11 1 0.79639600 0.54695500 0.86616100 1.0
H H12 1 0.63383900 0.20360400 0.04695500 1.0
H H13 1 0.13383900 0.29639600 0.95304500 1.0
H H14 1 0.36616100 0.70360400 0.45304500 1.0
H H15 1 0.86616100 0.79639600 0.54695500 1.0
H H16 1 0.95304500 0.36616100 0.79639600 1.0
H H17 1 0.04695500 0.86616100 0.70360400 1.0
H H18 1 0.54695500 0.63383900 0.29639600 1.0
H H19 1 0.45304500 0.13383900 0.20360400 1.0
H H20 1 0.79639600 0.95304500 0.36616100 1.0
H H21 1 0.70360400 0.04695500 0.86616100 1.0
H H22 1 0.29639600 0.54695500 0.63383900 1.0
H H23 1 0.20360400 0.45304500 0.13383900 1.0
H H24 1 0.36616100 0.79639600 0.95304500 1.0
H H25 1 0.86616100 0.70360400 0.04695500 1.0
H H26 1 0.63383900 0.29639600 0.54695500 1.0
H H27 1 0.13383900 0.20360400 0.45304500 1.0
H H28 1 0.19732200 0.40177300 0.88569700 1.0
H H29 1 0.80267800 0.90177300 0.61430300 1.0
H H30 1 0.30267800 0.59822700 0.38569700 1.0
H H31 1 0.69732200 0.09822700 0.11430300 1.0
H H32 1 0.88569700 0.19732200 0.40177300 1.0
H H33 1 0.61430300 0.80267800 0.90177300 1.0
H H34 1 0.38569700 0.30267800 0.59822700 1.0
H H35 1 0.11430300 0.69732200 0.09822700 1.0
H H36 1 0.40177300 0.88569700 0.19732200 1.0
H H37 1 0.90177300 0.61430300 0.80267800 1.0
H H38 1 0.59822700 0.38569700 0.30267800 1.0
H H39 1 0.09822700 0.11430300 0.69732200 1.0
H H40 1 0.80267800 0.59822700 0.11430300 1.0
H H41 1 0.19732200 0.09822700 0.38569700 1.0
H H42 1 0.69732200 0.40177300 0.61430300 1.0
H H43 1 0.30267800 0.90177300 0.88569700 1.0
H H44 1 0.11430300 0.80267800 0.59822700 1.0
H H45 1 0.38569700 0.19732200 0.09822700 1.0
H H46 1 0.61430300 0.69732200 0.40177300 1.0
H H47 1 0.88569700 0.30267800 0.90177300 1.0
H H48 1 0.59822700 0.11430300 0.80267800 1.0
H H49 1 0.09822700 0.38569700 0.19732200 1.0
H H50 1 0.40177300 0.61430300 0.69732200 1.0
H H51 1 0.90177300 0.88569700 0.30267800 1.0
Br Br52 1 0.16768700 0.83231300 0.33231300 1.0
Br Br53 1 0.83231300 0.33231300 0.16768700 1.0
Br Br54 1 0.33231300 0.16768700 0.83231300 1.0
Br Br55 1 0.66768700 0.66768700 0.66768700 1.0
Br Br56 1 0.83231300 0.16768700 0.66768700 1.0
Br Br57 1 0.16768700 0.66768700 0.83231300 1.0
Br Br58 1 0.66768700 0.83231300 0.16768700 1.0
Br Br59 1 0.33231300 0.33231300 0.33231300 1.0
O O60 1 0.12652500 0.64366000 0.16624500 1.0
O O61 1 0.87347500 0.14366000 0.33375500 1.0
O O62 1 0.37347500 0.35634000 0.66624500 1.0
O O63 1 0.62652500 0.85634000 0.83375500 1.0
O O64 1 0.16624500 0.12652500 0.64366000 1.0
O O65 1 0.33375500 0.87347500 0.14366000 1.0
O O66 1 0.66624500 0.37347500 0.35634000 1.0
O O67 1 0.83375500 0.62652500 0.85634000 1.0
O O68 1 0.64366000 0.16624500 0.12652500 1.0
O O69 1 0.14366000 0.33375500 0.87347500 1.0
O O70 1 0.35634000 0.66624500 0.37347500 1.0
O O71 1 0.85634000 0.83375500 0.62652500 1.0
O O72 1 0.87347500 0.35634000 0.83375500 1.0
O O73 1 0.12652500 0.85634000 0.66624500 1.0
O O74 1 0.62652500 0.64366000 0.33375500 1.0
O O75 1 0.37347500 0.14366000 0.16624500 1.0
O O76 1 0.83375500 0.87347500 0.35634000 1.0
O O77 1 0.66624500 0.12652500 0.85634000 1.0
O O78 1 0.33375500 0.62652500 0.64366000 1.0
O O79 1 0.16624500 0.37347500 0.14366000 1.0
O O80 1 0.35634000 0.83375500 0.87347500 1.0
O O81 1 0.85634000 0.66624500 0.12652500 1.0
O O82 1 0.64366000 0.33375500 0.62652500 1.0
O O83 1 0.14366000 0.16624500 0.37347500 1.0
O O84 1 0.51240500 0.47020900 0.83925400 1.0
O O85 1 0.48759500 0.97020900 0.66074600 1.0
O O86 1 0.98759500 0.52979100 0.33925400 1.0
O O87 1 0.01240500 0.02979100 0.16074600 1.0
O O88 1 0.83925400 0.51240500 0.47020900 1.0
O O89 1 0.66074600 0.48759500 0.97020900 1.0
O O90 1 0.33925400 0.98759500 0.52979100 1.0
O O91 1 0.16074600 0.01240500 0.02979100 1.0
O O92 1 0.47020900 0.83925400 0.51240500 1.0
O O93 1 0.97020900 0.66074600 0.48759500 1.0
O O94 1 0.52979100 0.33925400 0.98759500 1.0
O O95 1 0.02979100 0.16074600 0.01240500 1.0
O O96 1 0.48759500 0.52979100 0.16074600 1.0
O O97 1 0.51240500 0.02979100 0.33925400 1.0
O O98 1 0.01240500 0.47020900 0.66074600 1.0
O O99 1 0.98759500 0.97020900 0.83925400 1.0
O O100 1 0.16074600 0.48759500 0.52979100 1.0
O O101 1 0.33925400 0.51240500 0.02979100 1.0
O O102 1 0.66074600 0.01240500 0.47020900 1.0
O O103 1 0.83925400 0.98759500 0.97020900 1.0
O O104 1 0.52979100 0.16074600 0.48759500 1.0
O O105 1 0.02979100 0.33925400 0.51240500 1.0
O O106 1 0.47020900 0.66074600 0.01240500 1.0
O O107 1 0.97020900 0.83925400 0.98759500 1.0
