ZnCr2(PO5)2

High-Entropy Materials HEA

MP-ID: mp-1044104 · Space group: Fddd (#70)

Materials Project API

Basic Information

Formula

ZnCr2(PO5)2

MP-ID

mp-1044104

Elements

Sites

Density

4.0328

g/cm³

Volume

322.28

Å³

Cell a

6.6521

Cell b

6.6517

Cell c

8.8007

α Angle

102.56

β Angle

102.55

γ Angle

115.14

Space Group

Fddd

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
22.10	4.0228	1.6	(0,0,2)
22.19	4.0056	42.3	(1,0,1)
22.19	4.0053	42.4	(0,1,1)
22.20	4.0052	42.4	(0,1,-2)
22.20	4.0051	42.4	(1,0,-2)
27.35	3.2612	1.6	(1,1,0)
27.35	3.2610	1.6	(1,1,-2)
27.47	3.2465	69.6	(2,-1,0)
27.47	3.2464	69.5	(2,-1,-1)
27.48	3.2463	69.5	(1,-2,1)
27.48	3.2463	69.6	(1,-2,0)
29.67	3.0110	92.9	(2,0,-1)
29.67	3.0108	92.8	(0,2,-1)
31.52	2.8385	100.0	(1,0,2)
31.52	2.8384	100.0	(0,1,2)
31.52	2.8383	100.0	(0,1,-3)
31.52	2.8382	100.0	(1,0,-3)
31.73	2.8201	35.5	(2,0,0)
31.73	2.8199	35.5	(2,0,-2)
31.73	2.8199	35.5	(0,2,0)
31.73	2.8198	21.5	(2,-1,1)
31.73	2.8198	35.5	(0,2,-2)
31.74	2.8196	21.5	(1,-2,2)
31.74	2.8195	21.5	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-2.24060

eV/atom

Energy/atom

-7.63236

eV/atom

Energy above Hull

0.1065

eV/atom

Uncorrected Energy

-6.9078

eV/atom

Volume/atom

10.74

Å³

c/a Ratio

1.3230

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0004

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.024820

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

0.133

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9882

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2155

J/mol·K

Ω Parameter

4.9160

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.938%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7553

smaller = more stable mixing

VEC

4.933

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.695

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7128

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkqp aaadzftv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044104

Reference Citation

The crystal structure and related material properties of ZnCr2(PO5)2 were obtained from the Materials Project database (MP-ID: mp-1044104, 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_ZnCr2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65207574
_cell_length_b   6.65167379
_cell_length_c   8.80070600
_cell_angle_alpha   102.55560826
_cell_angle_beta   102.54891072
_cell_angle_gamma   115.13847632
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCr2(PO5)2
_chemical_formula_sum   'Zn2 Cr4 P4 O20'
_cell_volume   322.28002390
_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
  Zn  Zn0  1  0.49684200  0.99683800  0.49999400  1.0
  Zn  Zn1  1  0.24684300  0.24684700  0.00000100  1.0
  Cr  Cr2  1  0.87162100  0.61969500  0.25124600  1.0
  Cr  Cr3  1  0.36844300  0.62038500  0.74876200  1.0
  Cr  Cr4  1  0.87035500  0.11841100  0.24872600  1.0
  Cr  Cr5  1  0.86969200  0.62162900  0.75128200  1.0
  P  P6  1  0.03595300  0.03693000  0.58342300  1.0
  P  P7  1  0.70252200  0.20348700  0.91657100  1.0
  P  P8  1  0.45349200  0.45252800  0.41656700  1.0
  P  P9  1  0.28693600  0.78595300  0.08344300  1.0
  O  O10  1  0.58236900  0.55700200  0.30478700  1.0
  O  O11  1  0.66312900  0.66543300  0.83847500  1.0
  O  O12  1  0.31030400  0.58621400  0.96790400  1.0
  O  O13  1  0.80700900  0.33236600  0.80479500  1.0
  O  O14  1  0.21443300  0.23629200  0.30083000  1.0
  O  O15  1  0.42668500  0.65065400  0.53074500  1.0
  O  O16  1  0.07410500  0.57694300  0.66151000  1.0
  O  O17  1  0.82693600  0.82436600  0.16149700  1.0
  O  O18  1  0.91544800  0.41288600  0.33851200  1.0
  O  O19  1  0.16359900  0.68546600  0.19918000  1.0
  O  O20  1  0.25219700  0.27753000  0.69520600  1.0
  O  O21  1  0.48631100  0.96446000  0.80084000  1.0
  O  O22  1  0.93543800  0.91358500  0.69916600  1.0
  O  O23  1  0.14593500  0.86990700  0.96925400  1.0
  O  O24  1  0.11988800  0.89592000  0.46924600  1.0
  O  O25  1  0.90064000  0.17667100  0.03073800  1.0
  O  O26  1  0.83621700  0.06028100  0.46790200  1.0
  O  O27  1  0.61832600  0.34241900  0.03210400  1.0
  O  O28  1  0.52755100  0.00219100  0.19519400  1.0
  O  O29  1  0.59238000  0.36831200  0.53210400  1.0

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