Ni(PO3)3

传统材料 TRA

MP-ID: mp-849741 · 空间群: Pcca (#54)

Materials Project API

基础信息

化学式

Ni(PO3)3

MP-ID

mp-849741

元素数

位点数

104

密度

2.6968

g/cm³

体积

1,456.19

Å³

晶胞参数 a

10.0016

晶胞参数 b

10.6305

晶胞参数 c

13.6960

α 角

90.00

β 角

90.00

γ 角

90.00

空间群

Pcca

点群

mmm

晶体系统

Orthorhombic

Bravais 格子

稳定性

堆积分数

能量属性

形成能/原子

-2.25791

eV/atom

能量/原子

-7.37777

eV/atom

凸包距离

0.0589

eV/atom

未修正能量

-6.7067

eV/atom

体积/原子

14.00

Å³

c/a 比

1.3694

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

Yes

总磁矩

0.0751

μB

磁有序

FiM

磁性位点数

磁化强度/体积

0.000050

μB/Å³

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 · 0.692

元素家族

N/A

溶质分数

0.308

间隙分数

0.231

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.621

家族

Interstitial Alloy

基质元素

O · 0.692

关联任务

关联的计算任务 ID（1 个）

aaacxydl

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-849741

参考引用

The crystal structure and related material properties of Ni(PO3)3 were obtained from the Materials Project database (MP-ID: mp-849741, 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_Ni(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.00157400
_cell_length_b   10.63053100
_cell_length_c   13.69599600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni(PO3)3
_chemical_formula_sum   'Ni8 P24 O72'
_cell_volume   1456.18626819
_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  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.02767000  0.50000000  0.25000000  1.0
  Ni  Ni3  1  0.52767000  0.50000000  0.25000000  1.0
  Ni  Ni4  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni5  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni6  1  0.47233000  0.50000000  0.75000000  1.0
  Ni  Ni7  1  0.97233000  0.50000000  0.75000000  1.0
  P  P8  1  0.28704000  0.47680400  0.10194500  1.0
  P  P9  1  0.78704000  0.52319600  0.10194500  1.0
  P  P10  1  0.45092400  0.25326300  0.12494300  1.0
  P  P11  1  0.95092400  0.74673700  0.12494300  1.0
  P  P12  1  0.26260200  0.04777800  0.14641500  1.0
  P  P13  1  0.76260200  0.95222200  0.14641500  1.0
  P  P14  1  0.76260200  0.04777800  0.35358500  1.0
  P  P15  1  0.26260200  0.95222200  0.35358500  1.0
  P  P16  1  0.95092400  0.25326300  0.37505700  1.0
  P  P17  1  0.45092400  0.74673700  0.37505700  1.0
  P  P18  1  0.28704000  0.52319600  0.39805500  1.0
  P  P19  1  0.78704000  0.47680400  0.39805500  1.0
  P  P20  1  0.71296000  0.47680400  0.60194500  1.0
  P  P21  1  0.21296000  0.52319600  0.60194500  1.0
  P  P22  1  0.54907600  0.25326300  0.62494300  1.0
  P  P23  1  0.04907600  0.74673700  0.62494300  1.0
  P  P24  1  0.73739800  0.04777800  0.64641500  1.0
  P  P25  1  0.23739800  0.95222200  0.64641500  1.0
  P  P26  1  0.23739800  0.04777800  0.85358500  1.0
  P  P27  1  0.73739800  0.95222200  0.85358500  1.0
  P  P28  1  0.04907600  0.25326300  0.87505700  1.0
  P  P29  1  0.54907600  0.74673700  0.87505700  1.0
  P  P30  1  0.21296000  0.47680400  0.89805500  1.0
  P  P31  1  0.71296000  0.52319600  0.89805500  1.0
  O  O32  1  0.25000000  0.54371000  0.00000000  1.0
  O  O33  1  0.75000000  0.45629000  0.00000000  1.0
  O  O34  1  0.53132200  0.16939900  0.05873600  1.0
  O  O35  1  0.03132200  0.83060100  0.05873600  1.0
  O  O36  1  0.36248700  0.35105300  0.06237800  1.0
  O  O37  1  0.86248700  0.64894700  0.06237800  1.0
  O  O38  1  0.14408000  0.08245800  0.08554200  1.0
  O  O39  1  0.64408000  0.91754200  0.08554200  1.0
  O  O40  1  0.86440100  0.04260700  0.10571300  1.0
  O  O41  1  0.36440100  0.95739300  0.10571300  1.0
  O  O42  1  0.16199400  0.43559900  0.15339300  1.0
  O  O43  1  0.66199400  0.56440100  0.15339300  1.0
  O  O44  1  0.88396900  0.43905600  0.15471600  1.0
  O  O45  1  0.38396900  0.56094400  0.15471600  1.0
  O  O46  1  0.33755500  0.17504900  0.18192800  1.0
  O  O47  1  0.83755500  0.82495100  0.18192800  1.0
  O  O48  1  0.53705900  0.32353200  0.19647800  1.0
  O  O49  1  0.03705900  0.67646800  0.19647800  1.0
  O  O50  1  0.20677300  0.00000000  0.25000000  1.0
  O  O51  1  0.70677300  0.00000000  0.25000000  1.0
  O  O52  1  0.03705900  0.32353200  0.30352200  1.0
  O  O53  1  0.53705900  0.67646800  0.30352200  1.0
  O  O54  1  0.83755500  0.17504900  0.31807200  1.0
  O  O55  1  0.33755500  0.82495100  0.31807200  1.0
  O  O56  1  0.38396900  0.43905600  0.34528400  1.0
  O  O57  1  0.88396900  0.56094400  0.34528400  1.0
  O  O58  1  0.66199400  0.43559900  0.34660700  1.0
  O  O59  1  0.16199400  0.56440100  0.34660700  1.0
  O  O60  1  0.36440100  0.04260700  0.39428700  1.0
  O  O61  1  0.86440100  0.95739300  0.39428700  1.0
  O  O62  1  0.64408000  0.08245800  0.41445800  1.0
  O  O63  1  0.14408000  0.91754200  0.41445800  1.0
  O  O64  1  0.36248700  0.64894700  0.43762200  1.0
  O  O65  1  0.86248700  0.35105300  0.43762200  1.0
  O  O66  1  0.03132200  0.16939900  0.44126400  1.0
  O  O67  1  0.53132200  0.83060100  0.44126400  1.0
  O  O68  1  0.25000000  0.45629000  0.50000000  1.0
  O  O69  1  0.75000000  0.54371000  0.50000000  1.0
  O  O70  1  0.46867800  0.16939900  0.55873600  1.0
  O  O71  1  0.96867800  0.83060100  0.55873600  1.0
  O  O72  1  0.63751300  0.35105300  0.56237800  1.0
  O  O73  1  0.13751300  0.64894700  0.56237800  1.0
  O  O74  1  0.85592000  0.08245800  0.58554200  1.0
  O  O75  1  0.35592000  0.91754200  0.58554200  1.0
  O  O76  1  0.13559900  0.04260700  0.60571300  1.0
  O  O77  1  0.63559900  0.95739300  0.60571300  1.0
  O  O78  1  0.83800600  0.43559900  0.65339300  1.0
  O  O79  1  0.33800600  0.56440100  0.65339300  1.0
  O  O80  1  0.11603100  0.43905600  0.65471600  1.0
  O  O81  1  0.61603100  0.56094400  0.65471600  1.0
  O  O82  1  0.66244500  0.17504900  0.68192800  1.0
  O  O83  1  0.16244500  0.82495100  0.68192800  1.0
  O  O84  1  0.46294100  0.32353200  0.69647800  1.0
  O  O85  1  0.96294100  0.67646800  0.69647800  1.0
  O  O86  1  0.29322700  0.00000000  0.75000000  1.0
  O  O87  1  0.79322700  0.00000000  0.75000000  1.0
  O  O88  1  0.96294100  0.32353200  0.80352200  1.0
  O  O89  1  0.46294100  0.67646800  0.80352200  1.0
  O  O90  1  0.16244500  0.17504900  0.81807200  1.0
  O  O91  1  0.66244500  0.82495100  0.81807200  1.0
  O  O92  1  0.61603100  0.43905600  0.84528400  1.0
  O  O93  1  0.11603100  0.56094400  0.84528400  1.0
  O  O94  1  0.33800600  0.43559900  0.84660700  1.0
  O  O95  1  0.83800600  0.56440100  0.84660700  1.0
  O  O96  1  0.63559900  0.04260700  0.89428700  1.0
  O  O97  1  0.13559900  0.95739300  0.89428700  1.0
  O  O98  1  0.35592000  0.08245800  0.91445800  1.0
  O  O99  1  0.85592000  0.91754200  0.91445800  1.0
  O  O100  1  0.13751300  0.35105300  0.93762200  1.0
  O  O101  1  0.63751300  0.64894700  0.93762200  1.0
  O  O102  1  0.96867800  0.16939900  0.94126400  1.0
  O  O103  1  0.46867800  0.83060100  0.94126400  1.0

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