SrNi2(PO4)2

High-Entropy Materials HEA

MP-ID: mp-795830 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

SrNi2(PO4)2

MP-ID

mp-795830

Elements

Sites

Density

4.1941

g/cm³

Volume

312.74

Å³

Cell a

5.5092

Cell b

6.8865

Cell c

9.2566

α Angle

111.24

β Angle

101.00

γ Angle

98.10

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
10.63	8.3262	22.8	(0,0,1)
13.90	6.3693	8.8	(0,1,-1)
14.18	6.2474	7.0	(0,1,0)
17.41	5.0926	6.9	(1,0,-1)
19.40	4.5760	15.0	(1,-1,0)
20.35	4.3632	100.0	(0,1,-2)
21.54	4.1259	31.0	(1,-1,1)
22.22	4.0007	8.2	(1,0,1)
22.27	3.9923	25.4	(1,1,-1)
22.78	3.9038	16.3	(1,-1,-1)
24.49	3.6352	6.9	(1,1,0)
26.15	3.4076	10.8	(0,2,-1)
28.02	3.1850	10.5	(1,-1,2)
28.58	3.1237	24.4	(0,2,0)
29.72	3.0061	17.7	(1,-2,0)
29.95	2.9837	4.6	(1,-1,-2)
30.64	2.9179	2.4	(1,1,1)
30.67	2.9147	4.4	(1,0,2)
31.43	2.8464	3.9	(1,1,-3)
32.25	2.7754	7.6	(0,0,3)
32.28	2.7731	43.2	(1,0,-3)
32.37	2.7661	20.7	(1,-2,2)
32.89	2.7229	33.9	(2,0,-1)
33.30	2.6903	59.9	(1,2,-1)

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Energy Properties

Formation Energy/atom

1.85390

eV/atom

Energy/atom

-3.04359

eV/atom

Energy above Hull

4.3819

eV/atom

Uncorrected Energy

-2.5536

eV/atom

Volume/atom

12.03

Å³

c/a Ratio

1.6802

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.2469

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.154

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0720

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9127

J/mol·K

Ω Parameter

1.3467

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.980%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8331

smaller = more stable mixing

VEC

4.923

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.840

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7733

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabthgw aaabwdln

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-795830

Reference Citation

The crystal structure and related material properties of SrNi2(PO4)2 were obtained from the Materials Project database (MP-ID: mp-795830, 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_SrNi2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.50919900
_cell_length_b   6.88654088
_cell_length_c   9.25657222
_cell_angle_alpha   111.24052255
_cell_angle_beta   100.99896433
_cell_angle_gamma   98.09819240
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrNi2(PO4)2
_chemical_formula_sum   'Sr2 Ni4 P4 O16'
_cell_volume   312.74097484
_cell_formula_units_Z   2
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
  Sr  Sr0  1  0.24061000  0.30663200  0.44621400  1.0
  Sr  Sr1  1  0.75939000  0.69336800  0.55378600  1.0
  Ni  Ni2  1  0.51093100  0.92532600  0.83913600  1.0
  Ni  Ni3  1  0.48906900  0.07467400  0.16086400  1.0
  Ni  Ni4  1  0.85813500  0.26573500  0.93932300  1.0
  Ni  Ni5  1  0.14186500  0.73426500  0.06067700  1.0
  P  P6  1  0.89104300  0.94525700  0.74177800  1.0
  P  P7  1  0.10895700  0.05474300  0.25822200  1.0
  P  P8  1  0.34649000  0.41547300  0.80573000  1.0
  P  P9  1  0.65351000  0.58452700  0.19427000  1.0
  O  O10  1  0.66154700  0.20241300  0.62548100  1.0
  O  O11  1  0.33845300  0.79758700  0.37451900  1.0
  O  O12  1  0.24737000  0.73891400  0.63516100  1.0
  O  O13  1  0.75263000  0.26108600  0.36483900  1.0
  O  O14  1  0.14531200  0.08164600  0.70084800  1.0
  O  O15  1  0.85468800  0.91835400  0.29915200  1.0
  O  O16  1  0.84368300  0.72655800  0.73726000  1.0
  O  O17  1  0.15631700  0.27344200  0.26274000  1.0
  O  O18  1  0.54551300  0.27286100  0.80423300  1.0
  O  O19  1  0.45448700  0.72713900  0.19576700  1.0
  O  O20  1  0.11902200  0.22085700  0.09169000  1.0
  O  O21  1  0.88097800  0.77914300  0.90831000  1.0
  O  O22  1  0.49283200  0.60245600  0.07079600  1.0
  O  O23  1  0.50716800  0.39754400  0.92920400  1.0
  O  O24  1  0.87881000  0.78363000  0.13124200  1.0
  O  O25  1  0.12119000  0.21637000  0.86875800  1.0

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