Ni2P2O9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1044234 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Ni2P2O9

MP-ID

mp-1044234

Elements

Sites

Density

3.1155

g/cm³

Volume

689.34

Å³

Cell a

6.3215

Cell b

7.7609

Cell c

14.0508

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
12.60	7.0254	99.9	(0,0,2)
13.03	6.7934	30.5	(0,1,1)
17.02	5.2083	90.0	(0,1,2)
18.10	4.9013	42.2	(1,1,0)
18.88	4.6992	1.2	(1,0,2)
19.18	4.6279	85.1	(1,1,1)
22.11	4.0197	43.0	(1,1,2)
22.17	4.0100	32.9	(0,1,3)
22.92	3.8804	13.3	(0,2,0)
23.79	3.7404	100.0	(0,2,1)
26.24	3.3967	19.7	(0,2,2)
26.32	3.3862	1.7	(1,1,3)
27.71	3.2191	1.8	(1,2,1)
27.88	3.2002	21.6	(0,1,4)
28.23	3.1608	21.8	(2,0,0)
29.86	2.9921	1.2	(1,2,2)
29.90	2.9881	37.9	(0,2,3)
31.03	2.8825	7.5	(2,0,2)
31.21	2.8658	83.4	(2,1,1)
31.33	2.8552	13.2	(1,1,4)
33.15	2.7021	25.0	(2,1,2)
33.93	2.6423	31.0	(0,1,5)
34.44	2.6042	17.8	(0,2,4)
35.28	2.5442	23.4	(0,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.65803

eV/atom

Energy/atom

-6.80594

eV/atom

Energy above Hull

0.2277

eV/atom

Uncorrected Energy

-5.9394

eV/atom

Volume/atom

13.26

Å³

c/a Ratio

2.2227

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9968

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.011600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.692

Element Family

Metalloid-Nonmetal

Solute Fraction

0.308

Interstitial Fraction

0.154

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8305

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9049

J/mol·K

Ω Parameter

0.8572

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.296%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6462

smaller = more stable mixing

VEC

5.077

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.840

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7560

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.495

Family

Interstitial Alloy

Matrix Element

O · 0.692

Related Tasks

Related computation task IDs (1)

aaaedktu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044234

Reference Citation

The crystal structure and related material properties of Ni2P2O9 were obtained from the Materials Project database (MP-ID: mp-1044234, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ni2P2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32153300
_cell_length_b   7.76084600
_cell_length_c   14.05074600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2P2O9
_chemical_formula_sum   'Ni8 P8 O36'
_cell_volume   689.33583865
_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  0.25000000  0.85308000  0.62178200  1.0
  Ni  Ni1  1  0.75000000  0.14692000  0.37821800  1.0
  Ni  Ni2  1  0.75000000  0.35308000  0.87821800  1.0
  Ni  Ni3  1  0.25000000  0.64692000  0.12178200  1.0
  Ni  Ni4  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni5  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni6  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni7  1  0.00000000  0.50000000  0.50000000  1.0
  P  P8  1  0.75000000  0.85152100  0.56143200  1.0
  P  P9  1  0.25000000  0.14847900  0.43856800  1.0
  P  P10  1  0.25000000  0.35152100  0.93856800  1.0
  P  P11  1  0.75000000  0.64847900  0.06143200  1.0
  P  P12  1  0.25000000  0.89428400  0.81171400  1.0
  P  P13  1  0.75000000  0.10571600  0.18828600  1.0
  P  P14  1  0.75000000  0.39428400  0.68828600  1.0
  P  P15  1  0.25000000  0.60571600  0.31171400  1.0
  O  O16  1  0.95237700  0.09671800  0.12925600  1.0
  O  O17  1  0.45237700  0.90328200  0.87074400  1.0
  O  O18  1  0.04762300  0.59671800  0.37074400  1.0
  O  O19  1  0.54762300  0.40328200  0.62925600  1.0
  O  O20  1  0.04762300  0.90328200  0.87074400  1.0
  O  O21  1  0.54762300  0.09671800  0.12925600  1.0
  O  O22  1  0.95237700  0.40328200  0.62925600  1.0
  O  O23  1  0.45237700  0.59671800  0.37074400  1.0
  O  O24  1  0.75000000  0.83490100  0.01784700  1.0
  O  O25  1  0.25000000  0.16509900  0.98215300  1.0
  O  O26  1  0.25000000  0.33490100  0.48215300  1.0
  O  O27  1  0.75000000  0.66509900  0.51784700  1.0
  O  O28  1  0.25000000  0.64480600  0.54620800  1.0
  O  O29  1  0.75000000  0.35519400  0.45379200  1.0
  O  O30  1  0.75000000  0.14480600  0.95379200  1.0
  O  O31  1  0.25000000  0.85519400  0.04620800  1.0
  O  O32  1  0.25000000  0.72912200  0.74689900  1.0
  O  O33  1  0.75000000  0.27087800  0.25310100  1.0
  O  O34  1  0.75000000  0.22912200  0.75310100  1.0
  O  O35  1  0.25000000  0.77087800  0.24689900  1.0
  O  O36  1  0.56027000  0.63642000  0.13071100  1.0
  O  O37  1  0.06027000  0.36358000  0.86928900  1.0
  O  O38  1  0.43973000  0.13642000  0.36928900  1.0
  O  O39  1  0.93973000  0.86358000  0.63071100  1.0
  O  O40  1  0.43973000  0.36358000  0.86928900  1.0
  O  O41  1  0.93973000  0.63642000  0.13071100  1.0
  O  O42  1  0.56027000  0.86358000  0.63071100  1.0
  O  O43  1  0.06027000  0.13642000  0.36928900  1.0
  O  O44  1  0.25000000  0.47227700  0.22796700  1.0
  O  O45  1  0.75000000  0.52772300  0.77203300  1.0
  O  O46  1  0.75000000  0.97227700  0.27203300  1.0
  O  O47  1  0.25000000  0.02772300  0.72796700  1.0
  O  O48  1  0.25000000  0.49191800  0.01345500  1.0
  O  O49  1  0.75000000  0.50808200  0.98654500  1.0
  O  O50  1  0.75000000  0.99191800  0.48654500  1.0
  O  O51  1  0.25000000  0.00808200  0.51345500  1.0

Get direct link