NiSnP2O9

High-Entropy Materials HEA

MP-ID: mp-1044247 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

NiSnP2O9

MP-ID

mp-1044247

Elements

Sites

Density

3.5141

g/cm³

Volume

724.57

Å³

Cell a

6.4385

Cell b

7.9429

Cell c

14.1681

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
12.50	7.0841	53.6	(0,0,2)
12.78	6.9284	3.2	(0,1,1)
16.77	5.2869	100.0	(0,1,2)
17.73	5.0017	60.4	(1,1,0)
18.62	4.7646	17.4	(1,0,2)
18.81	4.7164	72.1	(1,1,1)
21.75	4.0859	18.9	(1,1,2)
21.90	4.0594	27.4	(0,1,3)
22.39	3.9715	3.0	(0,2,0)
23.26	3.8241	77.1	(0,2,1)
25.14	3.5420	4.4	(0,0,4)
25.72	3.4642	9.6	(0,2,2)
25.95	3.4339	1.0	(1,1,3)
27.12	3.2879	1.8	(1,2,1)
27.57	3.2350	12.3	(0,1,4)
27.71	3.2193	25.7	(2,0,0)
28.77	3.1034	1.0	(1,0,4)
29.28	3.0507	3.3	(1,2,2)
29.38	3.0396	38.3	(0,2,3)
30.50	2.9308	3.4	(2,0,2)
30.62	2.9195	55.1	(2,1,1)
30.94	2.8906	28.2	(1,1,4)
32.56	2.7496	33.8	(2,1,2)
32.58	2.7487	5.4	(1,2,3)

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Energy Properties

Formation Energy/atom

-1.94251

eV/atom

Energy/atom

-6.95423

eV/atom

Energy above Hull

0.2190

eV/atom

Uncorrected Energy

-6.2832

eV/atom

Volume/atom

13.93

Å³

c/a Ratio

2.2005

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6799

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000940

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

0.9372

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7915

J/mol·K

Ω Parameter

0.6177

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.753%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6398

smaller = more stable mixing

VEC

4.615

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.261

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6760

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacyyst

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044247

Reference Citation

The crystal structure and related material properties of NiSnP2O9 were obtained from the Materials Project database (MP-ID: mp-1044247, 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

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Raw CIF Data

# generated using pymatgen
data_NiSnP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43853700
_cell_length_b   7.94293100
_cell_length_c   14.16812300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSnP2O9
_chemical_formula_sum   'Ni4 Sn4 P8 O36'
_cell_volume   724.56992583
_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  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni1  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni3  1  0.00000000  0.50000000  0.50000000  1.0
  Sn  Sn4  1  0.75000000  0.84941400  0.37840300  1.0
  Sn  Sn5  1  0.25000000  0.15058600  0.62159700  1.0
  Sn  Sn6  1  0.25000000  0.34941400  0.12159700  1.0
  Sn  Sn7  1  0.75000000  0.65058600  0.87840300  1.0
  P  P8  1  0.25000000  0.84636000  0.43661200  1.0
  P  P9  1  0.75000000  0.15364000  0.56338800  1.0
  P  P10  1  0.75000000  0.34636000  0.06338800  1.0
  P  P11  1  0.25000000  0.65364000  0.93661200  1.0
  P  P12  1  0.75000000  0.89325400  0.18278400  1.0
  P  P13  1  0.25000000  0.10674600  0.81721600  1.0
  P  P14  1  0.25000000  0.39325400  0.31721600  1.0
  P  P15  1  0.75000000  0.60674600  0.68278400  1.0
  O  O16  1  0.04837000  0.09604900  0.87662100  1.0
  O  O17  1  0.54837000  0.90395100  0.12337900  1.0
  O  O18  1  0.95163000  0.59604900  0.62337900  1.0
  O  O19  1  0.45163000  0.40395100  0.37662100  1.0
  O  O20  1  0.95163000  0.90395100  0.12337900  1.0
  O  O21  1  0.45163000  0.09604900  0.87662100  1.0
  O  O22  1  0.04837000  0.40395100  0.37662100  1.0
  O  O23  1  0.54837000  0.59604900  0.62337900  1.0
  O  O24  1  0.25000000  0.83425800  0.97806400  1.0
  O  O25  1  0.75000000  0.16574200  0.02193600  1.0
  O  O26  1  0.75000000  0.33425800  0.52193600  1.0
  O  O27  1  0.25000000  0.66574200  0.47806400  1.0
  O  O28  1  0.75000000  0.63145800  0.45553100  1.0
  O  O29  1  0.25000000  0.36854200  0.54446900  1.0
  O  O30  1  0.25000000  0.13145800  0.04446900  1.0
  O  O31  1  0.75000000  0.86854200  0.95553100  1.0
  O  O32  1  0.75000000  0.72658800  0.24134000  1.0
  O  O33  1  0.25000000  0.27341200  0.75866000  1.0
  O  O34  1  0.25000000  0.22658800  0.25866000  1.0
  O  O35  1  0.75000000  0.77341200  0.74134000  1.0
  O  O36  1  0.43898700  0.63216800  0.87048800  1.0
  O  O37  1  0.93898700  0.36783200  0.12951200  1.0
  O  O38  1  0.56101300  0.13216800  0.62951200  1.0
  O  O39  1  0.06101300  0.86783200  0.37048800  1.0
  O  O40  1  0.56101300  0.36783200  0.12951200  1.0
  O  O41  1  0.06101300  0.63216800  0.87048800  1.0
  O  O42  1  0.43898700  0.86783200  0.37048800  1.0
  O  O43  1  0.93898700  0.13216800  0.62951200  1.0
  O  O44  1  0.75000000  0.46866800  0.76205000  1.0
  O  O45  1  0.25000000  0.53133200  0.23795000  1.0
  O  O46  1  0.25000000  0.96866800  0.73795000  1.0
  O  O47  1  0.75000000  0.03133200  0.26205000  1.0
  O  O48  1  0.75000000  0.47783600  0.98493000  1.0
  O  O49  1  0.25000000  0.52216400  0.01507000  1.0
  O  O50  1  0.25000000  0.97783600  0.51507000  1.0
  O  O51  1  0.75000000  0.02216400  0.48493000  1.0

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