ZnCr2O5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1048597 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

ZnCr2O5

MP-ID

mp-1048597

Elements

Sites

Density

4.2679

g/cm³

Volume

194.07

Å³

Cell a

3.4265

Cell b

4.8253

Cell c

11.7377

α Angle

89.99

β Angle

90.00

γ Angle

89.99

Space Group

Pmmn

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
15.10	5.8689	61.2	(0,0,2)
18.39	4.8253	96.7	(0,1,0)
19.89	4.4632	11.4	(0,1,1)
19.90	4.4625	11.5	(0,1,-1)
23.87	3.7277	100.0	(0,1,2)
23.88	3.7268	99.9	(0,1,-2)
27.11	3.2893	4.7	(1,0,-1)
27.11	3.2892	4.7	(1,0,1)
29.39	3.0394	75.6	(0,1,3)
29.39	3.0387	75.9	(0,1,-3)
30.46	2.9344	10.4	(0,0,4)
32.03	2.7939	88.6	(1,1,0)
32.04	2.7936	88.6	(1,-1,0)
32.95	2.7181	36.8	(1,1,1)
32.96	2.7179	36.7	(1,1,-1)
32.96	2.7178	36.8	(1,-1,-1)
32.96	2.7176	36.7	(1,-1,1)
34.80	2.5778	88.6	(1,0,-3)
34.80	2.5777	88.6	(1,0,3)
35.59	2.5228	2.1	(1,1,2)
35.59	2.5226	2.1	(1,-1,-2)
35.59	2.5225	2.1	(1,1,-2)
35.59	2.5223	2.1	(1,-1,2)
35.81	2.5075	37.4	(0,1,4)

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Energy Properties

Formation Energy/atom

-1.73466

eV/atom

Energy/atom

-7.39787

eV/atom

Energy above Hull

0.2810

eV/atom

Uncorrected Energy

-6.4687

eV/atom

Volume/atom

12.13

Å³

c/a Ratio

3.4255

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9993

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.041220

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

0.412

Family

O-rich Multi-Component

Matrix Element

O · 0.625

Related Tasks

Related computation task IDs (2)

aaachrft aaaeabim

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048597

Reference Citation

The crystal structure and related material properties of ZnCr2O5 were obtained from the Materials Project database (MP-ID: mp-1048597, 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_ZnCr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42653700
_cell_length_b   4.82527104
_cell_length_c   11.73771608
_cell_angle_alpha   89.98682838
_cell_angle_beta   90.00033285
_cell_angle_gamma   89.99413388
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCr2O5
_chemical_formula_sum   'Zn2 Cr4 O10'
_cell_volume   194.07103664
_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  0.74997000  0.87078900  0.25011400  1.0
  Zn  Zn1  1  0.25003600  0.12918800  0.74993500  1.0
  Cr  Cr2  1  0.24999100  0.42210000  0.10058200  1.0
  Cr  Cr3  1  0.75000700  0.57778000  0.89934300  1.0
  Cr  Cr4  1  0.75001600  0.57806700  0.60065800  1.0
  Cr  Cr5  1  0.24997200  0.42209400  0.39947100  1.0
  O  O6  1  0.75004200  0.40715900  0.74997200  1.0
  O  O7  1  0.24997200  0.59280800  0.24994400  1.0
  O  O8  1  0.74998900  0.57100900  0.07209500  1.0
  O  O9  1  0.25001500  0.42892100  0.92784400  1.0
  O  O10  1  0.74996600  0.57093400  0.42790500  1.0
  O  O11  1  0.25002300  0.42904100  0.57224700  1.0
  O  O12  1  0.25000500  0.07758000  0.35736100  1.0
  O  O13  1  0.74997900  0.92242400  0.64259500  1.0
  O  O14  1  0.74997700  0.92239300  0.85733000  1.0
  O  O15  1  0.25003100  0.07771400  0.14260400  1.0

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