ZnFe2(PO4)3

High-Entropy Materials HEA

MP-ID: mp-850540 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

ZnFe2(PO4)3

MP-ID

mp-850540

Elements

Sites

Density

3.5255

g/cm³

Volume

870.45

Å³

Cell a

5.9564

Cell b

4.8937

Cell c

29.8622

α Angle

89.99

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
17.82	4.9770	97.9	(0,0,6)
20.22	4.3921	54.6	(0,1,3)
20.22	4.3913	63.2	(0,1,-3)
23.29	3.8193	26.9	(1,0,6)
23.53	3.7812	2.9	(1,1,0)
25.19	3.5350	62.6	(1,1,3)
25.20	3.5345	64.6	(1,1,-3)
25.52	3.4899	8.3	(0,1,6)
25.53	3.4890	6.7	(0,1,-6)
29.67	3.0111	11.0	(1,1,6)
29.67	3.0106	12.0	(1,1,-6)
30.00	2.9782	100.0	(2,0,0)
32.60	2.7466	9.4	(0,1,9)
32.61	2.7460	10.1	(0,1,-9)
35.11	2.5556	5.0	(2,0,6)
36.01	2.4942	67.9	(1,1,9)
36.02	2.4937	64.7	(1,1,-9)
36.45	2.4650	16.9	(2,1,3)
36.45	2.4648	19.9	(2,1,-3)
36.73	2.4469	2.0	(0,2,0)
37.86	2.3763	10.2	(0,2,3)
37.87	2.3760	10.1	(0,2,-3)
39.24	2.2962	11.8	(1,0,12)
39.79	2.2654	5.6	(2,1,6)

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Energy Properties

Formation Energy/atom

-2.23376

eV/atom

Energy/atom

-7.44608

eV/atom

Energy above Hull

0.0773

eV/atom

Uncorrected Energy

-6.7374

eV/atom

Volume/atom

12.09

Å³

c/a Ratio

5.0135

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

40.0218

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045980

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

0.6306

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.757%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6997

smaller = more stable mixing

VEC

5.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.225

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaefgiy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850540

Reference Citation

The crystal structure and related material properties of ZnFe2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-850540, 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_ZnFe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95641600
_cell_length_b   4.89371600
_cell_length_c   29.86220092
_cell_angle_alpha   89.98575769
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFe2(PO4)3
_chemical_formula_sum   'Zn4 Fe8 P12 O48'
_cell_volume   870.45351511
_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
  Zn  Zn0  1  0.00000000  0.45726700  0.92491000  1.0
  Zn  Zn1  1  0.50000000  0.95716300  0.90850800  1.0
  Zn  Zn2  1  0.00000000  0.45231900  0.59175600  1.0
  Zn  Zn3  1  0.00000000  0.45258400  0.25861300  1.0
  Fe  Fe4  1  0.00000000  0.03671800  0.75787600  1.0
  Fe  Fe5  1  0.50000000  0.53568800  0.74178800  1.0
  Fe  Fe6  1  0.50000000  0.96587500  0.57526200  1.0
  Fe  Fe7  1  0.00000000  0.03277900  0.42511800  1.0
  Fe  Fe8  1  0.50000000  0.53414500  0.40908100  1.0
  Fe  Fe9  1  0.50000000  0.96620500  0.24204200  1.0
  Fe  Fe10  1  0.00000000  0.03464200  0.09193800  1.0
  Fe  Fe11  1  0.50000000  0.53633500  0.07582800  1.0
  P  P12  1  0.50000000  0.41642800  0.96885200  1.0
  P  P13  1  0.00000000  0.91639600  0.86452000  1.0
  P  P14  1  0.50000000  0.08319000  0.80078400  1.0
  P  P15  1  0.00000000  0.58264000  0.69897800  1.0
  P  P16  1  0.50000000  0.41218800  0.63412200  1.0
  P  P17  1  0.00000000  0.92552600  0.53208600  1.0
  P  P18  1  0.50000000  0.08233000  0.46809000  1.0
  P  P19  1  0.00000000  0.58210600  0.36590700  1.0
  P  P20  1  0.50000000  0.41143300  0.30092500  1.0
  P  P21  1  0.00000000  0.92533400  0.19893700  1.0
  P  P22  1  0.50000000  0.08187500  0.13474400  1.0
  P  P23  1  0.00000000  0.58277400  0.03294800  1.0
  O  O24  1  0.00000000  0.66018200  0.98320100  1.0
  O  O25  1  0.50000000  0.72841600  0.96367600  1.0
  O  O26  1  0.29773800  0.27248600  0.94508900  1.0
  O  O27  1  0.70226200  0.27248600  0.94508900  1.0
  O  O28  1  0.79757800  0.77209500  0.88820500  1.0
  O  O29  1  0.20242200  0.77209500  0.88820500  1.0
  O  O30  1  0.00000000  0.22928500  0.86955500  1.0
  O  O31  1  0.50000000  0.16228800  0.85038100  1.0
  O  O32  1  0.00000000  0.84684900  0.81423000  1.0
  O  O33  1  0.50000000  0.77429200  0.79379200  1.0
  O  O34  1  0.29952100  0.22598500  0.77501000  1.0
  O  O35  1  0.70047900  0.22598500  0.77501000  1.0
  O  O36  1  0.79879700  0.72626600  0.72440100  1.0
  O  O37  1  0.20120300  0.72626600  0.72440100  1.0
  O  O38  1  0.00000000  0.27349800  0.70634100  1.0
  O  O39  1  0.50000000  0.35288900  0.68455600  1.0
  O  O40  1  0.00000000  0.65358700  0.64928700  1.0
  O  O41  1  0.50000000  0.71982900  0.62627000  1.0
  O  O42  1  0.30137200  0.25980200  0.60975100  1.0
  O  O43  1  0.69862800  0.25980200  0.60975100  1.0
  O  O44  1  0.20473900  0.78716300  0.55627600  1.0
  O  O45  1  0.79526100  0.78716300  0.55627600  1.0
  O  O46  1  0.00000000  0.23690300  0.53578300  1.0
  O  O47  1  0.50000000  0.15685200  0.51773400  1.0
  O  O48  1  0.00000000  0.84714300  0.48198900  1.0
  O  O49  1  0.50000000  0.77282000  0.46110600  1.0
  O  O50  1  0.29878400  0.22637200  0.44281200  1.0
  O  O51  1  0.70121600  0.22637200  0.44281200  1.0
  O  O52  1  0.79871200  0.72622900  0.39142400  1.0
  O  O53  1  0.20128800  0.72622900  0.39142400  1.0
  O  O54  1  0.00000000  0.27314000  0.37370100  1.0
  O  O55  1  0.50000000  0.35267300  0.35141500  1.0
  O  O56  1  0.00000000  0.65325100  0.31625400  1.0
  O  O57  1  0.50000000  0.71946700  0.29308200  1.0
  O  O58  1  0.30159900  0.25982800  0.27657300  1.0
  O  O59  1  0.69840100  0.25982800  0.27657300  1.0
  O  O60  1  0.20430000  0.78737000  0.22296000  1.0
  O  O61  1  0.79570000  0.78737000  0.22296000  1.0
  O  O62  1  0.00000000  0.23671500  0.20252300  1.0
  O  O63  1  0.50000000  0.15508200  0.18431900  1.0
  O  O64  1  0.00000000  0.84727900  0.14876300  1.0
  O  O65  1  0.50000000  0.77253400  0.12770600  1.0
  O  O66  1  0.29858100  0.22570900  0.10956800  1.0
  O  O67  1  0.70141900  0.22570900  0.10956800  1.0
  O  O68  1  0.79919900  0.72560700  0.05856600  1.0
  O  O69  1  0.20080100  0.72560700  0.05856600  1.0
  O  O70  1  0.00000000  0.27409500  0.04026100  1.0
  O  O71  1  0.50000000  0.34716700  0.01919300  1.0

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