ZnCr2O5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1043285 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

ZnCr2O5

MP-ID

mp-1043285

Elements

Sites

Density

3.9164

g/cm³

Volume

211.49

Å³

Cell a

3.6706

Cell b

5.3779

Cell c

11.3977

α Angle

90.00

β Angle

90.00

γ Angle

109.95

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
15.55	5.6988	11.9	(0,0,2)
17.54	5.0550	75.2	(0,1,0)
19.21	4.6209	18.1	(0,1,1)
23.53	3.7817	38.2	(0,1,2)
25.82	3.4503	100.0	(1,0,0)
27.00	3.3023	9.4	(1,0,1)
29.41	3.0371	91.8	(0,1,3)
30.28	2.9515	17.8	(1,0,2)
31.39	2.8494	3.2	(0,0,4)
35.13	2.5542	61.3	(1,0,3)
35.52	2.5275	3.8	(0,2,0)
36.18	2.4824	13.6	(1,1,0)
36.19	2.4822	11.8	(0,1,4)
36.41	2.4676	8.9	(0,2,1)
37.06	2.4256	44.0	(1,1,1)
38.98	2.3105	16.9	(0,2,2)
39.60	2.2759	3.4	(1,1,2)
42.98	2.1044	1.4	(0,2,3)
43.55	2.0782	4.2	(1,1,3)
43.55	2.0782	4.2	(1,-2,3)
43.55	2.0780	13.3	(0,1,5)
47.82	1.9019	5.0	(1,0,5)
47.89	1.8996	25.5	(0,0,6)
48.12	1.8908	15.7	(0,2,4)

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Energy Properties

Formation Energy/atom

-1.78643

eV/atom

Energy/atom

-7.44964

eV/atom

Energy above Hull

0.2292

eV/atom

Uncorrected Energy

-6.5205

eV/atom

Volume/atom

13.22

Å³

c/a Ratio

3.1051

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9991

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.037820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

5.7374

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.342%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8634

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.869

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.447

Family

O-rich Multi-Component

Matrix Element

O · 0.625

Related Tasks

Related computation task IDs (2)

aaachjjj aaaeafdy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043285

Reference Citation

The crystal structure and related material properties of ZnCr2O5 were obtained from the Materials Project database (MP-ID: mp-1043285, 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_ZnCr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67064300
_cell_length_b   5.37787217
_cell_length_c   11.39768800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.95443332
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCr2O5
_chemical_formula_sum   'Zn2 Cr4 O10'
_cell_volume   211.48557946
_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  0.90262800  0.80525400  0.75000000  1.0
  Zn  Zn1  1  0.09737300  0.19474700  0.25000000  1.0
  Cr  Cr2  1  0.20837600  0.41675200  0.59683900  1.0
  Cr  Cr3  1  0.79162500  0.58324900  0.40316000  1.0
  Cr  Cr4  1  0.79162500  0.58324900  0.09684000  1.0
  Cr  Cr5  1  0.20837600  0.41675200  0.90316100  1.0
  O  O6  1  0.70011000  0.40021900  0.25000000  1.0
  O  O7  1  0.29989100  0.59978200  0.75000000  1.0
  O  O8  1  0.23420800  0.46841600  0.07510300  1.0
  O  O9  1  0.76579400  0.53158500  0.92489700  1.0
  O  O10  1  0.76579400  0.53158500  0.57510300  1.0
  O  O11  1  0.23420800  0.46841600  0.42489600  1.0
  O  O12  1  0.04376500  0.08753000  0.63035300  1.0
  O  O13  1  0.95623500  0.91246900  0.36964700  1.0
  O  O14  1  0.04376500  0.08753000  0.86964700  1.0
  O  O15  1  0.95623500  0.91246900  0.13035400  1.0

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