Ni3(P2O7)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-776065 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Ni3(P2O7)2

MP-ID

mp-776065

Elements

Sites

Density

2.9904

g/cm³

Volume

1,163.83

Å³

Cell a

9.0039

Cell b

10.2640

Cell c

12.5934

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.12	7.9562	39.3	(0,1,1)
14.07	6.2967	15.5	(0,0,2)
14.86	5.9620	41.1	(1,1,1)
19.72	4.5019	22.4	(2,0,0)
19.91	4.4586	53.2	(1,2,0)
20.96	4.2392	51.9	(2,0,1)
21.14	4.2030	100.0	(1,2,1)
22.69	3.9182	21.9	(2,1,1)
22.89	3.8854	1.8	(0,1,3)
24.30	3.6622	12.1	(2,0,2)
24.46	3.6388	19.2	(1,2,2)
24.96	3.5674	1.0	(1,1,3)
27.01	3.3017	9.1	(0,3,1)
27.90	3.1982	1.0	(1,3,0)
28.80	3.0998	7.2	(1,3,1)
29.09	3.0702	6.9	(2,0,3)
29.22	3.0563	21.7	(1,2,3)
31.87	2.8081	7.0	(3,1,1)
32.88	2.7240	2.0	(2,3,0)
33.66	2.6624	3.8	(2,3,1)
34.62	2.5908	48.3	(3,2,0)
34.77	2.5800	34.3	(2,0,4)
34.89	2.5718	53.3	(1,2,4)
34.97	2.5660	20.9	(0,4,0)

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Energy Properties

Formation Energy/atom

-2.11654

eV/atom

Energy/atom

-7.27244

eV/atom

Energy above Hull

0.0710

eV/atom

Uncorrected Energy

-6.4514

eV/atom

Volume/atom

13.86

Å³

c/a Ratio

1.3987

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

32.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.190

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8642

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1845

J/mol·K

Ω Parameter

0.7565

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.941%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6508

smaller = more stable mixing

VEC

5.048

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.265

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7866

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.579

Family

Interstitial Alloy

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (1)

aaaebbii

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776065

Reference Citation

The crystal structure and related material properties of Ni3(P2O7)2 were obtained from the Materials Project database (MP-ID: mp-776065, database version v2026.04.13).

Literature Citation

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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ni3(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.00388300
_cell_length_b   10.26396500
_cell_length_c   12.59342000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3(P2O7)2
_chemical_formula_sum   'Ni12 P16 O56'
_cell_volume   1163.82770945
_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  0.24596100  0.62077000  0.75000000  1.0
  Ni  Ni1  1  0.24793200  0.11893700  0.01649100  1.0
  Ni  Ni2  1  0.24793200  0.11893700  0.48350900  1.0
  Ni  Ni3  1  0.25206800  0.61893700  0.51649100  1.0
  Ni  Ni4  1  0.25206800  0.61893700  0.98350900  1.0
  Ni  Ni5  1  0.25403900  0.12077000  0.25000000  1.0
  Ni  Ni6  1  0.74596100  0.87923000  0.75000000  1.0
  Ni  Ni7  1  0.74793200  0.38106300  0.01649100  1.0
  Ni  Ni8  1  0.74793200  0.38106300  0.48350900  1.0
  Ni  Ni9  1  0.75206800  0.88106300  0.51649100  1.0
  Ni  Ni10  1  0.75206800  0.88106300  0.98350900  1.0
  Ni  Ni11  1  0.75403900  0.37923000  0.25000000  1.0
  P  P12  1  0.07329900  0.36624700  0.62944400  1.0
  P  P13  1  0.07329900  0.36624700  0.87055600  1.0
  P  P14  1  0.08573100  0.88052000  0.63534100  1.0
  P  P15  1  0.08573100  0.88052000  0.86465900  1.0
  P  P16  1  0.41426900  0.38052000  0.36465900  1.0
  P  P17  1  0.41426900  0.38052000  0.13534100  1.0
  P  P18  1  0.42670100  0.86624700  0.12944400  1.0
  P  P19  1  0.42670100  0.86624700  0.37055600  1.0
  P  P20  1  0.57329900  0.13375300  0.87055600  1.0
  P  P21  1  0.57329900  0.13375300  0.62944400  1.0
  P  P22  1  0.58573100  0.61948000  0.86465900  1.0
  P  P23  1  0.58573100  0.61948000  0.63534100  1.0
  P  P24  1  0.91426900  0.11948000  0.13534100  1.0
  P  P25  1  0.91426900  0.11948000  0.36465900  1.0
  P  P26  1  0.92670100  0.63375300  0.12944400  1.0
  P  P27  1  0.92670100  0.63375300  0.37055600  1.0
  O  O28  1  0.04598700  0.31818700  0.75000000  1.0
  O  O29  1  0.07766000  0.60750800  0.41892800  1.0
  O  O30  1  0.07766000  0.60750800  0.08107200  1.0
  O  O31  1  0.08546300  0.12946000  0.13502500  1.0
  O  O32  1  0.08546300  0.12946000  0.36497500  1.0
  O  O33  1  0.13042400  0.94106700  0.75000000  1.0
  O  O34  1  0.14483600  0.96821400  0.55041000  1.0
  O  O35  1  0.14483600  0.96821400  0.94959000  1.0
  O  O36  1  0.15433800  0.25727700  0.57336500  1.0
  O  O37  1  0.15433800  0.25727700  0.92663500  1.0
  O  O38  1  0.15649000  0.74337700  0.63154700  1.0
  O  O39  1  0.15649000  0.74337700  0.86845300  1.0
  O  O40  1  0.16690200  0.49213100  0.63536000  1.0
  O  O41  1  0.16690200  0.49213100  0.86464000  1.0
  O  O42  1  0.33309800  0.99213100  0.13536000  1.0
  O  O43  1  0.33309800  0.99213100  0.36464000  1.0
  O  O44  1  0.34351000  0.24337700  0.13154700  1.0
  O  O45  1  0.34351000  0.24337700  0.36845300  1.0
  O  O46  1  0.34566200  0.75727700  0.07336500  1.0
  O  O47  1  0.34566200  0.75727700  0.42663500  1.0
  O  O48  1  0.35516400  0.46821400  0.05041000  1.0
  O  O49  1  0.35516400  0.46821400  0.44959000  1.0
  O  O50  1  0.36957600  0.44106700  0.25000000  1.0
  O  O51  1  0.41453700  0.62946000  0.63502500  1.0
  O  O52  1  0.41453700  0.62946000  0.86497500  1.0
  O  O53  1  0.42234000  0.10750800  0.58107200  1.0
  O  O54  1  0.42234000  0.10750800  0.91892800  1.0
  O  O55  1  0.45401300  0.81818700  0.25000000  1.0
  O  O56  1  0.54598700  0.18181300  0.75000000  1.0
  O  O57  1  0.57766000  0.89249200  0.08107200  1.0
  O  O58  1  0.57766000  0.89249200  0.41892800  1.0
  O  O59  1  0.58546300  0.37054000  0.13502500  1.0
  O  O60  1  0.58546300  0.37054000  0.36497500  1.0
  O  O61  1  0.63042400  0.55893300  0.75000000  1.0
  O  O62  1  0.64483600  0.53178600  0.55041000  1.0
  O  O63  1  0.64483600  0.53178600  0.94959000  1.0
  O  O64  1  0.65433800  0.24272300  0.57336500  1.0
  O  O65  1  0.65433800  0.24272300  0.92663500  1.0
  O  O66  1  0.65649000  0.75662300  0.86845300  1.0
  O  O67  1  0.65649000  0.75662300  0.63154700  1.0
  O  O68  1  0.66690200  0.00786900  0.86464000  1.0
  O  O69  1  0.66690200  0.00786900  0.63536000  1.0
  O  O70  1  0.83309800  0.50786900  0.13536000  1.0
  O  O71  1  0.83309800  0.50786900  0.36464000  1.0
  O  O72  1  0.84351000  0.25662300  0.13154700  1.0
  O  O73  1  0.84351000  0.25662300  0.36845300  1.0
  O  O74  1  0.84566200  0.74272300  0.07336500  1.0
  O  O75  1  0.84566200  0.74272300  0.42663500  1.0
  O  O76  1  0.85516400  0.03178600  0.05041000  1.0
  O  O77  1  0.85516400  0.03178600  0.44959000  1.0
  O  O78  1  0.86957600  0.05893300  0.25000000  1.0
  O  O79  1  0.91453700  0.87054000  0.63502500  1.0
  O  O80  1  0.91453700  0.87054000  0.86497500  1.0
  O  O81  1  0.92234000  0.39249200  0.91892800  1.0
  O  O82  1  0.92234000  0.39249200  0.58107200  1.0
  O  O83  1  0.95401300  0.68181300  0.25000000  1.0

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