SrZnNi(PO4)2

High-Entropy Materials HEA

MP-ID: mp-672441 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

SrZnNi(PO4)2

MP-ID

mp-672441

Elements

Sites

Density

4.1972

g/cm³

Volume

317.82

Å³

Cell a

5.4817

Cell b

6.9524

Cell c

9.3634

α Angle

110.68

β Angle

101.76

γ Angle

98.15

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
10.50	8.4245	24.1	(0,0,1)
13.80	6.4162	6.6	(0,1,-1)
14.00	6.3249	1.4	(0,1,0)
16.99	5.2184	4.3	(1,0,0)
19.36	4.5846	9.9	(1,-1,0)
20.20	4.3952	6.3	(0,1,-2)
20.62	4.3079	1.1	(0,1,1)
21.65	4.1050	15.8	(1,-1,1)
22.26	3.9942	13.5	(1,1,-1)
22.49	3.9532	2.9	(1,-1,-1)
23.22	3.8310	100.0	(1,0,-2)
24.52	3.6306	4.9	(1,1,0)
24.82	3.5879	2.6	(1,1,-2)
25.90	3.4404	3.2	(0,2,-1)
27.81	3.2081	23.1	(0,2,-2)
28.12	3.1735	4.6	(1,-1,2)
28.22	3.1624	93.4	(0,2,0)
29.27	3.0511	26.5	(0,1,-3)
29.43	3.0347	22.0	(1,-1,-2)
30.61	2.9207	2.1	(1,1,1)
30.72	2.9107	3.0	(1,0,2)
31.09	2.8764	2.2	(1,1,-3)
31.78	2.8159	3.1	(1,0,-3)
31.87	2.8082	9.0	(0,0,3)

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Energy Properties

Formation Energy/atom

0.96411

eV/atom

Energy/atom

-3.58565

eV/atom

Energy above Hull

3.5919

eV/atom

Uncorrected Energy

-2.9674

eV/atom

Volume/atom

12.22

Å³

c/a Ratio

1.7081

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9955

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006280

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

1.1787

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7993

J/mol·K

Ω Parameter

1.0656

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.405%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8575

smaller = more stable mixing

VEC

5.077

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.214

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7323

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadardg aaadnpdb aaadrida aaaesjyn aaafwuup

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672441

Reference Citation

The crystal structure and related material properties of SrZnNi(PO4)2 were obtained from the Materials Project database (MP-ID: mp-672441, 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_SrZnNi(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48173100
_cell_length_b   6.95239245
_cell_length_c   9.36338903
_cell_angle_alpha   110.67820306
_cell_angle_beta   101.76320716
_cell_angle_gamma   98.15171611
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZnNi(PO4)2
_chemical_formula_sum   'Sr2 Zn2 Ni2 P4 O16'
_cell_volume   317.82126541
_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  0.19749300  0.74781500  0.05116500  1.0
  Sr  Sr1  1  0.80250700  0.25218500  0.94883500  1.0
  Zn  Zn2  1  0.34258600  0.73690800  0.64723300  1.0
  Zn  Zn3  1  0.65741400  0.26309200  0.35276700  1.0
  Ni  Ni4  1  0.07783800  0.29211300  0.56059300  1.0
  Ni  Ni5  1  0.92216200  0.70788700  0.43940700  1.0
  P  P6  1  0.15919800  0.18781200  0.23657800  1.0
  P  P7  1  0.84080200  0.81218800  0.76342200  1.0
  P  P8  1  0.54049700  0.72163300  0.30239300  1.0
  P  P9  1  0.45950300  0.27836700  0.69760700  1.0
  O  O10  1  0.92006100  0.66213900  0.89219200  1.0
  O  O11  1  0.45565300  0.26547800  0.20922800  1.0
  O  O12  1  0.89703900  0.03647600  0.76186600  1.0
  O  O13  1  0.25700300  0.41980000  0.69559900  1.0
  O  O14  1  0.54434700  0.73452200  0.79077200  1.0
  O  O15  1  0.41771300  0.17005200  0.57815100  1.0
  O  O16  1  0.58228700  0.82994800  0.42184900  1.0
  O  O17  1  0.39493300  0.12965600  0.86712300  1.0
  O  O18  1  0.10296100  0.96352400  0.23813400  1.0
  O  O19  1  0.60506700  0.87034400  0.13287700  1.0
  O  O20  1  0.07993900  0.33786100  0.10780800  1.0
  O  O21  1  0.97907500  0.19327000  0.39830100  1.0
  O  O22  1  0.02092500  0.80673000  0.60169900  1.0
  O  O23  1  0.25232300  0.58489500  0.36892100  1.0
  O  O24  1  0.74299700  0.58020000  0.30440100  1.0
  O  O25  1  0.74767700  0.41510500  0.63107900  1.0

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