Ni(SO4)2
传统材料 TRAMP-ID: mp-849993 · 空间群: Pbca (#61)
基础信息
化学式
Ni(SO4)2
MP-ID
mp-849993
元素数
3
位点数
88
密度
3.2659
g/cm³
体积
1,020.21
ų
晶胞参数 a
8.7173
Å
晶胞参数 b
8.8675
Å
晶胞参数 c
13.1981
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
-1.40510
eV/atom
能量/原子
-6.28134
eV/atom
凸包距离
0.1032
eV/atom
未修正能量
-5.5507
eV/atom
体积/原子
11.59
ų
c/a 比
1.5140
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
0.0000
μB
磁有序
FiM
磁性位点数
16
磁化强度/体积
0.000000
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 · 0.727
元素家族
N/A
溶质分数
0.273
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.542
家族
O-rich Multi-Component
基质元素
O · 0.727
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-849993
参考引用
The crystal structure and related material properties of Ni(SO4)2 were obtained from the Materials Project database (MP-ID: mp-849993, 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_Ni(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71726400
_cell_length_b 8.86744700
_cell_length_c 13.19809500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni(SO4)2
_chemical_formula_sum 'Ni8 S16 O64'
_cell_volume 1020.21111360
_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 0.89631400 0.85948700 0.12372900 1.0
Ni Ni1 1 0.60368600 0.85948700 0.62372900 1.0
Ni Ni2 1 0.39631400 0.64051300 0.12372900 1.0
Ni Ni3 1 0.10368600 0.64051300 0.62372900 1.0
Ni Ni4 1 0.89631400 0.35948700 0.37627100 1.0
Ni Ni5 1 0.60368600 0.35948700 0.87627100 1.0
Ni Ni6 1 0.39631400 0.14051300 0.37627100 1.0
Ni Ni7 1 0.10368600 0.14051300 0.87627100 1.0
S S8 1 0.56569300 0.92632800 0.22158300 1.0
S S9 1 0.93430700 0.92632800 0.72158300 1.0
S S10 1 0.31116400 0.84225600 0.48988300 1.0
S S11 1 0.18883600 0.84225600 0.98988300 1.0
S S12 1 0.81116400 0.65774400 0.48988300 1.0
S S13 1 0.68883600 0.65774400 0.98988300 1.0
S S14 1 0.06569300 0.57367200 0.22158300 1.0
S S15 1 0.43430700 0.57367200 0.72158300 1.0
S S16 1 0.56569300 0.42632800 0.27841700 1.0
S S17 1 0.93430700 0.42632800 0.77841700 1.0
S S18 1 0.31116400 0.34225600 0.01011700 1.0
S S19 1 0.18883600 0.34225600 0.51011700 1.0
S S20 1 0.81116400 0.15774400 0.01011700 1.0
S S21 1 0.68883600 0.15774400 0.51011700 1.0
S S22 1 0.43430700 0.07367200 0.77841700 1.0
S S23 1 0.06569300 0.07367200 0.27841700 1.0
O O24 1 0.29477000 0.00997800 0.47595800 1.0
O O25 1 0.20523000 0.00997800 0.97595800 1.0
O O26 1 0.00470300 0.97934800 0.35592700 1.0
O O27 1 0.49529700 0.97934800 0.85592700 1.0
O O28 1 0.53017800 0.97752600 0.32987900 1.0
O O29 1 0.96982200 0.97752600 0.82987900 1.0
O O30 1 0.73965300 0.91943300 0.22480100 1.0
O O31 1 0.76034700 0.91943300 0.72480100 1.0
O O32 1 0.27825900 0.81466400 0.08604200 1.0
O O33 1 0.22174100 0.81466400 0.58604200 1.0
O O34 1 0.02361900 0.80056500 0.01393300 1.0
O O35 1 0.47638100 0.80056500 0.51393300 1.0
O O36 1 0.99474900 0.76537400 0.72081200 1.0
O O37 1 0.50525100 0.76537400 0.22081200 1.0
O O38 1 0.26750700 0.75556000 0.40354800 1.0
O O39 1 0.23249300 0.75556000 0.90354800 1.0
O O40 1 0.76750700 0.74444000 0.40354800 1.0
O O41 1 0.73249300 0.74444000 0.90354800 1.0
O O42 1 0.00525100 0.73462600 0.22081200 1.0
O O43 1 0.49474900 0.73462600 0.72081200 1.0
O O44 1 0.97638100 0.69943500 0.51393300 1.0
O O45 1 0.52361900 0.69943500 0.01393300 1.0
O O46 1 0.77825900 0.68533600 0.08604200 1.0
O O47 1 0.72174100 0.68533600 0.58604200 1.0
O O48 1 0.23965300 0.58056700 0.22480100 1.0
O O49 1 0.26034700 0.58056700 0.72480100 1.0
O O50 1 0.46982200 0.52247400 0.82987900 1.0
O O51 1 0.03017800 0.52247400 0.32987900 1.0
O O52 1 0.50470300 0.52065200 0.35592700 1.0
O O53 1 0.99529700 0.52065200 0.85592700 1.0
O O54 1 0.79477000 0.49002200 0.47595800 1.0
O O55 1 0.70523000 0.49002200 0.97595800 1.0
O O56 1 0.29477000 0.50997800 0.02404200 1.0
O O57 1 0.20523000 0.50997800 0.52404200 1.0
O O58 1 0.49529700 0.47934800 0.64407300 1.0
O O59 1 0.00470300 0.47934800 0.14407300 1.0
O O60 1 0.53017800 0.47752600 0.17012100 1.0
O O61 1 0.96982200 0.47752600 0.67012100 1.0
O O62 1 0.73965300 0.41943300 0.27519900 1.0
O O63 1 0.76034700 0.41943300 0.77519900 1.0
O O64 1 0.27825900 0.31466400 0.41395800 1.0
O O65 1 0.22174100 0.31466400 0.91395800 1.0
O O66 1 0.47638100 0.30056500 0.98606700 1.0
O O67 1 0.02361900 0.30056500 0.48606700 1.0
O O68 1 0.50525100 0.26537400 0.27918800 1.0
O O69 1 0.99474900 0.26537400 0.77918800 1.0
O O70 1 0.26750700 0.25556000 0.09645200 1.0
O O71 1 0.23249300 0.25556000 0.59645200 1.0
O O72 1 0.76750700 0.24444000 0.09645200 1.0
O O73 1 0.73249300 0.24444000 0.59645200 1.0
O O74 1 0.49474900 0.23462600 0.77918800 1.0
O O75 1 0.00525100 0.23462600 0.27918800 1.0
O O76 1 0.52361900 0.19943500 0.48606700 1.0
O O77 1 0.97638100 0.19943500 0.98606700 1.0
O O78 1 0.77825900 0.18533600 0.41395800 1.0
O O79 1 0.72174100 0.18533600 0.91395800 1.0
O O80 1 0.26034700 0.08056700 0.77519900 1.0
O O81 1 0.23965300 0.08056700 0.27519900 1.0
O O82 1 0.46982200 0.02247400 0.67012100 1.0
O O83 1 0.03017800 0.02247400 0.17012100 1.0
O O84 1 0.99529700 0.02065200 0.64407300 1.0
O O85 1 0.50470300 0.02065200 0.14407300 1.0
O O86 1 0.79477000 0.99002200 0.02404200 1.0
O O87 1 0.70523000 0.99002200 0.52404200 1.0