ZnCr4O8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1044215 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

ZnCr4O8

MP-ID

mp-1044215

Elements

Sites

Density

4.3998

g/cm³

Volume

151.49

Å³

Cell a

6.0444

Cell b

6.0444

Cell c

6.0444

α Angle

58.69

β Angle

58.69

γ Angle

58.69

Space Group

R-3m

Point Group

-3m

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
17.80	4.9833	100.0	(1,1,1)
18.28	4.8531	45.5	(1,0,0)
21.00	4.2303	18.3	(1,0,1)
21.00	4.2303	9.1	(1,1,0)
29.57	3.0210	10.3	(2,1,1)
30.17	2.9624	11.2	(1,0,-1)
34.73	2.5834	5.5	(2,1,2)
34.73	2.5834	2.7	(2,2,1)
35.25	2.5464	8.5	(2,0,1)
35.25	2.5464	4.3	(2,1,0)
35.50	2.5285	16.0	(1,-1,1)
35.50	2.5285	8.0	(1,1,-1)
36.05	2.4917	14.2	(2,2,2)
37.05	2.4265	31.1	(2,0,0)
42.75	2.1151	43.5	(2,0,2)
42.75	2.1151	87.0	(2,2,0)
46.03	1.9717	2.4	(3,2,2)
46.65	1.9470	4.2	(3,1,1)
47.26	1.9232	2.6	(2,-1,0)
47.26	1.9232	2.6	(2,0,-1)
47.69	1.9068	5.8	(3,1,2)
47.69	1.9068	1.2	(3,2,1)
48.50	1.8772	3.0	(2,-1,1)
48.50	1.8772	2.0	(1,2,-1)

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Energy Properties

Formation Energy/atom

-2.00372

eV/atom

Energy/atom

-8.11569

eV/atom

Energy above Hull

0.1676

eV/atom

Uncorrected Energy

-7.0778

eV/atom

Volume/atom

11.65

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9997

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.066010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

8.2235

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.906%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8670

smaller = more stable mixing

VEC

5.231

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.658

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.498

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (5)

aaachkst aaadullv aaaefokg aaaeplrg aaafayek

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044215

Reference Citation

The crystal structure and related material properties of ZnCr4O8 were obtained from the Materials Project database (MP-ID: mp-1044215, 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_ZnCr4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04435928
_cell_length_b   6.04435914
_cell_length_c   6.04435938
_cell_angle_alpha   58.69466207
_cell_angle_beta   58.69464912
_cell_angle_gamma   58.69466833
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCr4O8
_chemical_formula_sum   'Zn1 Cr4 O8'
_cell_volume   151.49021632
_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  0.50000000  0.50000100  0.49999900  1.0
  Cr  Cr1  1  0.50000100  0.99999900  0.50000100  1.0
  Cr  Cr2  1  0.99999900  0.50000000  0.50000100  1.0
  Cr  Cr3  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr4  1  0.00000000  0.00000000  0.00000000  1.0
  O  O5  1  0.75840000  0.27462200  0.75840000  1.0
  O  O6  1  0.24159900  0.24160000  0.72537800  1.0
  O  O7  1  0.24159900  0.72537900  0.24159900  1.0
  O  O8  1  0.72537700  0.24160000  0.24160000  1.0
  O  O9  1  0.27154800  0.27154900  0.27154800  1.0
  O  O10  1  0.72845200  0.72845200  0.72845200  1.0
  O  O11  1  0.27462300  0.75840100  0.75840000  1.0
  O  O12  1  0.75840100  0.75840100  0.27462200  1.0

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