ZnCr4O6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1042605 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

ZnCr4O6

MP-ID

mp-1042605

Elements

Sites

Density

5.2562

g/cm³

Volume

233.40

Å³

Cell a

5.2673

Cell b

5.2673

Cell c

15.4107

α Angle

90.00

β Angle

90.00

γ Angle

146.92

Space Group

Cmcm

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
11.48	7.7053	2.2	(0,0,2)
18.49	4.7983	1.7	(1,-1,1)
21.04	4.2233	1.4	(1,-1,2)
24.72	3.6010	7.5	(1,-1,3)
29.16	3.0629	18.5	(1,-1,4)
31.10	2.8753	3.6	(1,0,0)
31.66	2.8265	1.2	(1,0,1)
33.26	2.6939	31.7	(1,0,2)
34.08	2.6308	100.0	(1,-1,5)
34.93	2.5684	2.1	(0,0,6)
35.56	2.5247	23.8	(2,-2,0)
35.79	2.5090	40.8	(1,0,3)
36.05	2.4915	7.8	(2,-2,1)
39.09	2.3043	2.7	(1,0,4)
39.36	2.2893	23.4	(1,-1,6)
40.71	2.2161	27.8	(2,-1,1)
42.02	2.1504	84.5	(2,-1,2)
43.02	2.1025	4.2	(1,0,5)
44.12	2.0528	38.5	(2,-1,3)
44.92	2.0181	6.5	(1,-1,7)
47.18	1.9263	3.6	(0,0,8)
50.37	1.8117	3.8	(2,-1,5)
52.34	1.7480	14.2	(1,0,7)
54.35	1.6879	1.4	(2,-1,6)

Get direct link

Energy Properties

Formation Energy/atom

-1.94255

eV/atom

Energy/atom

-8.26616

eV/atom

Energy above Hull

0.2238

eV/atom

Uncorrected Energy

-7.1645

eV/atom

Volume/atom

10.61

Å³

c/a Ratio

2.9257

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.119970

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9165

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6195

J/mol·K

Ω Parameter

7.3435

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.718%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8873

smaller = more stable mixing

VEC

5.455

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.919

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.417

Family

O-rich Multi-Component

Matrix Element

O · 0.545

Related Tasks

Related computation task IDs (3)

aaachija aaadrrdo aaaefrul

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042605

Reference Citation

The crystal structure and related material properties of ZnCr4O6 were obtained from the Materials Project database (MP-ID: mp-1042605, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_ZnCr4O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26734341
_cell_length_b   5.26734341
_cell_length_c   15.41064700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.91570754
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCr4O6
_chemical_formula_sum   'Zn2 Cr8 O12'
_cell_volume   233.39695297
_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  0.33854900  0.66145100  0.75000000  1.0
  Zn  Zn1  1  0.66145100  0.33854900  0.25000000  1.0
  Cr  Cr2  1  0.13633000  0.86367000  0.04578200  1.0
  Cr  Cr3  1  0.59552700  0.40447300  0.63528400  1.0
  Cr  Cr4  1  0.86367000  0.13633000  0.95421800  1.0
  Cr  Cr5  1  0.40447300  0.59552700  0.36471600  1.0
  Cr  Cr6  1  0.13633000  0.86367000  0.45421800  1.0
  Cr  Cr7  1  0.86367000  0.13633000  0.54578200  1.0
  Cr  Cr8  1  0.40447300  0.59552700  0.13528400  1.0
  Cr  Cr9  1  0.59552700  0.40447300  0.86471600  1.0
  O  O10  1  0.50000000  0.50000000  0.50000000  1.0
  O  O11  1  0.50000000  0.50000000  0.00000000  1.0
  O  O12  1  0.96017900  0.03982100  0.83999500  1.0
  O  O13  1  0.03982100  0.96017900  0.16000500  1.0
  O  O14  1  0.03982100  0.96017900  0.33999500  1.0
  O  O15  1  0.96017900  0.03982100  0.66000500  1.0
  O  O16  1  0.21511200  0.78488800  0.92038200  1.0
  O  O17  1  0.78488800  0.21511200  0.07961800  1.0
  O  O18  1  0.78488800  0.21511200  0.42038200  1.0
  O  O19  1  0.21511200  0.78488800  0.57961800  1.0
  O  O20  1  0.69923800  0.30076200  0.75000000  1.0
  O  O21  1  0.30076200  0.69923800  0.25000000  1.0

Get direct link