ZnCr3(SO4)6

High-Entropy Materials HEA

MP-ID: mp-766220 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

ZnCr3(SO4)6

MP-ID

mp-766220

Elements

Sites

Density

2.9602

g/cm³

Volume

447.52

Å³

Cell a

8.8801

Cell b

8.8801

Cell c

8.8801

α Angle

55.85

β Angle

55.85

γ Angle

55.85

Space Group

Point Group

Crystal System

Trigonal

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
14.62	6.0591	55.2	(1,1,0)
20.08	4.4222	16.6	(1,1,2)
20.08	4.4222	33.2	(2,1,1)
21.37	4.1587	14.2	(1,0,-1)
23.82	3.7349	5.6	(2,2,2)
24.50	3.6335	100.0	(2,1,0)
29.48	3.0295	41.5	(2,2,0)
32.21	2.7788	16.8	(2,1,3)
32.21	2.7788	33.7	(3,2,1)
33.15	2.7027	11.5	(2,0,-1)
36.70	2.4487	11.9	(3,1,0)
37.46	2.4010	14.6	(2,-1,-1)
37.59	2.3927	1.7	(3,1,3)
38.70	2.3269	1.1	(3,2,0)
39.42	2.2859	9.7	(3,0,0)
40.81	2.2111	1.7	(4,2,2)
42.31	2.1363	4.9	(4,2,3)
42.31	2.1363	2.5	(4,3,2)
43.52	2.0794	1.1	(2,0,-2)
43.64	2.0739	1.8	(4,2,1)
44.88	2.0197	2.6	(1,1,4)
44.88	2.0197	1.4	(3,3,0)
45.27	2.0032	1.3	(3,1,-1)
46.15	1.9668	1.5	(1,0,-3)

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Energy Properties

Formation Energy/atom

-1.92627

eV/atom

Energy/atom

-7.03787

eV/atom

Energy above Hull

0.0062

eV/atom

Uncorrected Energy

-6.3765

eV/atom

Volume/atom

13.16

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9967

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017870

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8699

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2323

J/mol·K

Ω Parameter

2.5593

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.568%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6113

smaller = more stable mixing

VEC

4.765

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.904

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6275

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachmct aaadrtss aaadznch

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-766220

Reference Citation

The crystal structure and related material properties of ZnCr3(SO4)6 were obtained from the Materials Project database (MP-ID: mp-766220, 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_ZnCr3(SO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.88010251
_cell_length_b   8.88010251
_cell_length_c   8.88010361
_cell_angle_alpha   55.85042966
_cell_angle_beta   55.85042966
_cell_angle_gamma   55.85042897
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCr3(SO4)6
_chemical_formula_sum   'Zn1 Cr3 S6 O24'
_cell_volume   447.51990100
_cell_formula_units_Z   1
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  0.85125400  0.85125400  0.85125400  1.0
  Cr  Cr1  1  0.64469900  0.64469900  0.64469900  1.0
  Cr  Cr2  1  0.35551000  0.35551000  0.35551000  1.0
  Cr  Cr3  1  0.15053000  0.15053000  0.15053000  1.0
  S  S4  1  0.25418000  0.53416000  0.96114100  1.0
  S  S5  1  0.04305000  0.74622700  0.46138900  1.0
  S  S6  1  0.46138900  0.04305000  0.74622700  1.0
  S  S7  1  0.53416000  0.96114100  0.25418000  1.0
  S  S8  1  0.96114100  0.25418000  0.53416000  1.0
  S  S9  1  0.74622700  0.46138900  0.04305000  1.0
  O  O10  1  0.48424400  0.89152900  0.70202900  1.0
  O  O11  1  0.70202900  0.48424400  0.89152900  1.0
  O  O12  1  0.05131300  0.66718600  0.99160100  1.0
  O  O13  1  0.28608500  0.34246300  0.97633200  1.0
  O  O14  1  0.03215600  0.71153500  0.64915300  1.0
  O  O15  1  0.32474300  0.01834300  0.95133700  1.0
  O  O16  1  0.89152900  0.70202900  0.48424400  1.0
  O  O17  1  0.38625700  0.61721900  0.76432300  1.0
  O  O18  1  0.01834300  0.95133700  0.32474300  1.0
  O  O19  1  0.37029700  0.23955100  0.61724000  1.0
  O  O20  1  0.23955100  0.61724000  0.37029700  1.0
  O  O21  1  0.64915300  0.03215600  0.71153500  1.0
  O  O22  1  0.34246300  0.97633200  0.28608500  1.0
  O  O23  1  0.76432300  0.38625700  0.61721900  1.0
  O  O24  1  0.61721900  0.76432300  0.38625700  1.0
  O  O25  1  0.99160100  0.05131300  0.66718600  1.0
  O  O26  1  0.61724000  0.37029700  0.23955100  1.0
  O  O27  1  0.10735100  0.31028600  0.50528200  1.0
  O  O28  1  0.66718600  0.99160100  0.05131300  1.0
  O  O29  1  0.97633200  0.28608500  0.34246300  1.0
  O  O30  1  0.71153500  0.64915300  0.03215600  1.0
  O  O31  1  0.95133700  0.32474300  0.01834300  1.0
  O  O32  1  0.31028600  0.50528200  0.10735100  1.0
  O  O33  1  0.50528200  0.10735100  0.31028600  1.0

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