基础信息
化学式
Ni2(SO4)3
MP-ID
mp-778234
元素数
3
位点数
136
密度
3.0671
g/cm³
体积
1,756.66
ų
晶胞参数 a
8.5413
Å
晶胞参数 b
8.6665
Å
晶胞参数 c
23.7313
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pbca
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-1.50458
eV/atom
能量/原子
-6.40741
eV/atom
凸包距离
0.0754
eV/atom
未修正能量
-5.6235
eV/atom
体积/原子
12.92
ų
c/a 比
2.7784
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
32.4709
μB
磁有序
FiM
磁性位点数
24
磁化强度/体积
0.018480
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 · 0.706
元素家族
Metalloid-Nonmetal
溶质分数
0.294
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
0.8037
高熵判据（>1.0 视为高熵）
混合熵 ΔS
6.6823
J/mol·K
Ω 参数
0.8329
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
32.050%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.5439
越小混合越稳定
VEC
5.059
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-2.491
kJ/mol 且负值为放热混合
熵归一化
0.7316
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-778234
参考引用
The crystal structure and related material properties of Ni2(SO4)3 were obtained from the Materials Project database (MP-ID: mp-778234, 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_Ni2(SO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54126939
_cell_length_b 8.66649285
_cell_length_c 23.73132549
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni2(SO4)3
_chemical_formula_sum 'Ni16 S24 O96'
_cell_volume 1756.66034938
_cell_formula_units_Z 8
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 0.00154653 0.39860471 0.06104966 1.0
Ni Ni1 1 0.00154653 0.10139529 0.56104966 1.0
Ni Ni2 1 0.99412322 0.79852295 0.18161637 1.0
Ni Ni3 1 0.99412322 0.70147705 0.68161637 1.0
Ni Ni4 1 0.50587678 0.29852295 0.18161637 1.0
Ni Ni5 1 0.50587678 0.20147705 0.68161637 1.0
Ni Ni6 1 0.49845347 0.60139529 0.56104966 1.0
Ni Ni7 1 0.49845347 0.89860471 0.06104966 1.0
Ni Ni8 1 0.50154653 0.39860471 0.43895034 1.0
Ni Ni9 1 0.50154653 0.10139529 0.93895034 1.0
Ni Ni10 1 0.49412322 0.70147705 0.81838363 1.0
Ni Ni11 1 0.49412322 0.79852295 0.31838363 1.0
Ni Ni12 1 0.00587678 0.29852295 0.31838363 1.0
Ni Ni13 1 0.00587678 0.20147705 0.81838363 1.0
Ni Ni14 1 0.99845347 0.89860471 0.43895034 1.0
Ni Ni15 1 0.99845347 0.60139529 0.93895034 1.0
S S16 1 0.14234056 0.94823344 0.29974295 1.0
S S17 1 0.14234056 0.55176656 0.79974295 1.0
S S18 1 0.14542763 0.25525994 0.44676282 1.0
S S19 1 0.14542763 0.24474006 0.94676282 1.0
S S20 1 0.20100592 0.09206466 0.11736884 1.0
S S21 1 0.20100592 0.40793534 0.61736884 1.0
S S22 1 0.29899408 0.59206466 0.11736884 1.0
S S23 1 0.29899408 0.90793534 0.61736884 1.0
S S24 1 0.35457237 0.74474006 0.94676282 1.0
S S25 1 0.35457237 0.75525994 0.44676282 1.0
S S26 1 0.35765944 0.44823344 0.29974295 1.0
S S27 1 0.35765944 0.05176656 0.79974295 1.0
S S28 1 0.64234056 0.55176656 0.70025705 1.0
S S29 1 0.64234056 0.94823344 0.20025705 1.0
S S30 1 0.64542763 0.25525994 0.05323718 1.0
S S31 1 0.64542763 0.24474006 0.55323718 1.0
S S32 1 0.70100592 0.09206466 0.38263116 1.0
S S33 1 0.70100592 0.40793534 0.88263116 1.0
S S34 1 0.79899408 0.59206466 0.38263116 1.0
S S35 1 0.79899408 0.90793534 0.88263116 1.0
S S36 1 0.85457237 0.75525994 0.05323718 1.0
S S37 1 0.85457237 0.74474006 0.55323718 1.0
S S38 1 0.85765944 0.44823344 0.20025705 1.0
S S39 1 0.85765944 0.05176656 0.70025705 1.0
O O40 1 0.05568539 0.39090128 0.46337154 1.0
O O41 1 0.05568539 0.10909872 0.96337154 1.0
O O42 1 0.08796085 0.10093564 0.28042232 1.0
O O43 1 0.08796085 0.39906436 0.78042232 1.0
O O44 1 0.08143252 0.11031063 0.47501084 1.0
O O45 1 0.08143252 0.38968937 0.97501084 1.0
O O46 1 0.08488818 0.91001417 0.35669978 1.0
O O47 1 0.08488818 0.58998583 0.85669978 1.0
O O48 1 0.09624145 0.18795274 0.08191258 1.0
O O49 1 0.09624145 0.31204726 0.58191258 1.0
O O50 1 0.08795664 0.82512900 0.26055216 1.0
O O51 1 0.08795664 0.67487100 0.76055216 1.0
O O52 1 0.10070622 0.00156753 0.15623240 1.0
O O53 1 0.10070622 0.49843247 0.65623240 1.0
O O54 1 0.13864272 0.22912412 0.38519523 1.0
O O55 1 0.13864272 0.27087588 0.88519523 1.0
O O56 1 0.18288532 0.44828499 0.29777218 1.0
O O57 1 0.18288532 0.05171501 0.79777218 1.0
O O58 1 0.19275120 0.68766909 0.15133391 1.0
O O59 1 0.19275120 0.81233091 0.65133391 1.0
O O60 1 0.18907700 0.72811925 0.96527420 1.0
O O61 1 0.18907700 0.77188075 0.46527420 1.0
O O62 1 0.21385823 0.01197181 0.57845627 1.0
O O63 1 0.21385823 0.48802819 0.07845627 1.0
O O64 1 0.28614177 0.51197181 0.57845627 1.0
O O65 1 0.28614177 0.98802819 0.07845627 1.0
O O66 1 0.31092300 0.22811925 0.96527420 1.0
O O67 1 0.31092300 0.27188075 0.46527420 1.0
O O68 1 0.30724880 0.18766909 0.15133391 1.0
O O69 1 0.30724880 0.31233091 0.65133391 1.0
O O70 1 0.31711468 0.94828499 0.29777218 1.0
O O71 1 0.31711468 0.55171501 0.79777218 1.0
O O72 1 0.36135728 0.72912412 0.38519523 1.0
O O73 1 0.36135728 0.77087588 0.88519523 1.0
O O74 1 0.39929378 0.99843247 0.65623240 1.0
O O75 1 0.39929378 0.50156753 0.15623240 1.0
O O76 1 0.41204336 0.32512900 0.26055216 1.0
O O77 1 0.41204336 0.17487100 0.76055216 1.0
O O78 1 0.40375855 0.68795274 0.08191258 1.0
O O79 1 0.40375855 0.81204726 0.58191258 1.0
O O80 1 0.41511182 0.08998583 0.85669978 1.0
O O81 1 0.41511182 0.41001417 0.35669978 1.0
O O82 1 0.41856748 0.88968937 0.97501084 1.0
O O83 1 0.41856748 0.61031063 0.47501084 1.0
O O84 1 0.41203915 0.60093564 0.28042232 1.0
O O85 1 0.41203915 0.89906436 0.78042232 1.0
O O86 1 0.44431461 0.60909872 0.96337154 1.0
O O87 1 0.44431461 0.89090128 0.46337154 1.0
O O88 1 0.55568539 0.39090128 0.03662846 1.0
O O89 1 0.55568539 0.10909872 0.53662846 1.0
O O90 1 0.58796085 0.10093564 0.21957768 1.0
O O91 1 0.58796085 0.39906436 0.71957768 1.0
O O92 1 0.58143252 0.11031063 0.02498916 1.0
O O93 1 0.58143252 0.38968937 0.52498916 1.0
O O94 1 0.58488818 0.58998583 0.64330022 1.0
O O95 1 0.58488818 0.91001417 0.14330022 1.0
O O96 1 0.59624145 0.18795274 0.41808742 1.0
O O97 1 0.59624145 0.31204726 0.91808742 1.0
O O98 1 0.58795664 0.82512900 0.23944784 1.0
O O99 1 0.58795664 0.67487100 0.73944784 1.0
O O100 1 0.60070622 0.00156753 0.34376760 1.0
O O101 1 0.60070622 0.49843247 0.84376760 1.0
O O102 1 0.63864272 0.22912412 0.11480477 1.0
O O103 1 0.63864272 0.27087588 0.61480477 1.0
O O104 1 0.68288532 0.44828499 0.20222782 1.0
O O105 1 0.68288532 0.05171501 0.70222782 1.0
O O106 1 0.69275120 0.68766909 0.34866609 1.0
O O107 1 0.69275120 0.81233091 0.84866609 1.0
O O108 1 0.68907700 0.77188075 0.03472580 1.0
O O109 1 0.68907700 0.72811925 0.53472580 1.0
O O110 1 0.71385823 0.48802819 0.42154373 1.0
O O111 1 0.71385823 0.01197181 0.92154373 1.0
O O112 1 0.78614177 0.98802819 0.42154373 1.0
O O113 1 0.78614177 0.51197181 0.92154373 1.0
O O114 1 0.81092300 0.27188075 0.03472580 1.0
O O115 1 0.81092300 0.22811925 0.53472580 1.0
O O116 1 0.80724880 0.18766909 0.34866609 1.0
O O117 1 0.80724880 0.31233091 0.84866609 1.0
O O118 1 0.81711468 0.55171501 0.70222782 1.0
O O119 1 0.81711468 0.94828499 0.20222782 1.0
O O120 1 0.86135728 0.72912412 0.11480477 1.0
O O121 1 0.86135728 0.77087588 0.61480477 1.0
O O122 1 0.89929378 0.50156753 0.34376760 1.0
O O123 1 0.89929378 0.99843247 0.84376760 1.0
O O124 1 0.91204336 0.32512900 0.23944784 1.0
O O125 1 0.91204336 0.17487100 0.73944784 1.0
O O126 1 0.90375855 0.68795274 0.41808742 1.0
O O127 1 0.90375855 0.81204726 0.91808742 1.0
O O128 1 0.91511182 0.41001417 0.14330022 1.0
O O129 1 0.91511182 0.08998583 0.64330022 1.0
O O130 1 0.91856748 0.61031063 0.02498916 1.0
O O131 1 0.91856748 0.88968937 0.52498916 1.0
O O132 1 0.91203915 0.60093564 0.21957768 1.0
O O133 1 0.91203915 0.89906436 0.71957768 1.0
O O134 1 0.94431461 0.60909872 0.53662846 1.0
O O135 1 0.94431461 0.89090128 0.03662846 1.0
