NaNi2P2O9

High-Entropy Materials HEA

MP-ID: mp-1094125 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

NaNi2P2O9

MP-ID

mp-1094125

Elements

Sites

Density

3.4756

g/cm³

Volume

661.85

Å³

Cell a

6.3738

Cell b

7.3492

Cell c

14.1292

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.53	7.0646	34.5	(0,0,2)
13.58	6.5199	23.3	(0,1,1)
17.41	5.0931	52.6	(0,1,2)
18.43	4.8152	17.5	(1,1,0)
18.75	4.7324	3.5	(1,0,2)
19.48	4.5578	27.9	(1,1,1)
22.34	3.9788	13.2	(1,1,2)
22.42	3.9653	18.7	(0,1,3)
24.22	3.6746	16.2	(0,2,0)
25.04	3.5563	100.0	(0,2,1)
25.21	3.5323	1.2	(0,0,4)
27.36	3.2600	13.5	(0,2,2)
28.00	3.1869	29.5	(2,0,0)
28.03	3.1837	18.2	(0,1,4)
30.78	2.9050	15.5	(2,0,2)
30.81	2.9024	2.1	(1,2,2)
30.86	2.8971	19.6	(0,2,3)
31.24	2.8632	65.1	(2,1,1)
31.41	2.8481	16.4	(1,1,4)
33.16	2.7016	16.2	(2,1,2)
33.99	2.6376	32.3	(0,1,5)
35.24	2.5465	10.9	(0,2,4)
36.16	2.4841	19.8	(2,1,3)
36.88	2.4372	13.7	(1,1,5)

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Energy Properties

Formation Energy/atom

-1.90732

eV/atom

Energy/atom

-6.78336

eV/atom

Energy above Hull

0.1281

eV/atom

Uncorrected Energy

-5.9787

eV/atom

Volume/atom

11.82

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0986

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.643

Element Family

Metalloid-Nonmetal

Solute Fraction

0.357

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0285

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5511

J/mol·K

Ω Parameter

0.4115

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.447%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8218

smaller = more stable mixing

VEC

4.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.355

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7419

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedkdc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094125

Reference Citation

The crystal structure and related material properties of NaNi2P2O9 were obtained from the Materials Project database (MP-ID: mp-1094125, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_NaNi2P2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37383200
_cell_length_b   7.34915300
_cell_length_c   14.12923100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNi2P2O9
_chemical_formula_sum   'Na4 Ni8 P8 O36'
_cell_volume   661.84520485
_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
  Na  Na0  1  0.75000000  0.88881800  0.78270300  1.0
  Na  Na1  1  0.75000000  0.61118200  0.28270300  1.0
  Na  Na2  1  0.25000000  0.38881800  0.71729700  1.0
  Na  Na3  1  0.25000000  0.11118200  0.21729700  1.0
  Ni  Ni4  1  0.75000000  0.35619900  0.87425200  1.0
  Ni  Ni5  1  0.25000000  0.64380100  0.12574800  1.0
  Ni  Ni6  1  0.25000000  0.85619900  0.62574800  1.0
  Ni  Ni7  1  0.75000000  0.14380100  0.37425200  1.0
  Ni  Ni8  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni9  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni10  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni11  1  0.00000000  0.00000000  0.00000000  1.0
  P  P12  1  0.25000000  0.36612500  0.93707900  1.0
  P  P13  1  0.75000000  0.63387500  0.06292100  1.0
  P  P14  1  0.75000000  0.86612500  0.56292100  1.0
  P  P15  1  0.25000000  0.13387500  0.43707900  1.0
  P  P16  1  0.75000000  0.40058800  0.68949500  1.0
  P  P17  1  0.75000000  0.09941200  0.18949500  1.0
  P  P18  1  0.25000000  0.90058800  0.81050500  1.0
  P  P19  1  0.25000000  0.59941200  0.31050500  1.0
  O  O20  1  0.05065800  0.59384800  0.37082300  1.0
  O  O21  1  0.55065800  0.40615200  0.62917700  1.0
  O  O22  1  0.94934200  0.09384800  0.12917700  1.0
  O  O23  1  0.44934200  0.90615200  0.87082300  1.0
  O  O24  1  0.94934200  0.40615200  0.62917700  1.0
  O  O25  1  0.44934200  0.59384800  0.37082300  1.0
  O  O26  1  0.05065800  0.90615200  0.87082300  1.0
  O  O27  1  0.55065800  0.09384800  0.12917700  1.0
  O  O28  1  0.25000000  0.31945600  0.48910300  1.0
  O  O29  1  0.75000000  0.68054400  0.51089700  1.0
  O  O30  1  0.75000000  0.81945600  0.01089700  1.0
  O  O31  1  0.25000000  0.18054400  0.98910300  1.0
  O  O32  1  0.75000000  0.13712300  0.95008800  1.0
  O  O33  1  0.25000000  0.86287700  0.04991200  1.0
  O  O34  1  0.25000000  0.63712300  0.54991200  1.0
  O  O35  1  0.75000000  0.36287700  0.45008800  1.0
  O  O36  1  0.75000000  0.22556500  0.75367900  1.0
  O  O37  1  0.25000000  0.77443500  0.24632100  1.0
  O  O38  1  0.25000000  0.72556500  0.74632100  1.0
  O  O39  1  0.75000000  0.27443500  0.25367900  1.0
  O  O40  1  0.43678400  0.12402300  0.36750800  1.0
  O  O41  1  0.93678400  0.87597700  0.63249200  1.0
  O  O42  1  0.56321600  0.62402300  0.13249200  1.0
  O  O43  1  0.06321600  0.37597700  0.86750800  1.0
  O  O44  1  0.56321600  0.87597700  0.63249200  1.0
  O  O45  1  0.06321600  0.12402300  0.36750800  1.0
  O  O46  1  0.43678400  0.37597700  0.86750800  1.0
  O  O47  1  0.93678400  0.62402300  0.13249200  1.0
  O  O48  1  0.75000000  0.47216400  0.99571400  1.0
  O  O49  1  0.25000000  0.04693800  0.72963400  1.0
  O  O50  1  0.25000000  0.45306200  0.22963400  1.0
  O  O51  1  0.75000000  0.54693800  0.77036600  1.0
  O  O52  1  0.75000000  0.02783600  0.49571400  1.0
  O  O53  1  0.25000000  0.97216400  0.50428600  1.0
  O  O54  1  0.25000000  0.52783600  0.00428600  1.0
  O  O55  1  0.75000000  0.95306200  0.27036600  1.0

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