Zn3Co9O16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-765468 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Zn3Co9O16

MP-ID

mp-765468

Elements

Sites

Density

5.9272

g/cm³

Volume

275.29

Å³

Cell a

10.0793

Cell b

10.0793

Cell c

10.0793

α Angle

33.33

β Angle

33.33

γ Angle

33.33

Space Group

R3m

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
18.66	4.7553	8.5	(2,2,2)
18.78	4.7242	21.6	(1,1,0)
30.78	2.9048	14.7	(3,3,2)
30.78	2.9048	29.4	(3,2,3)
30.94	2.8906	49.5	(1,0,-1)
36.24	2.4789	77.3	(4,3,3)
36.37	2.4701	50.0	(3,2,1)
36.37	2.4701	100.0	(3,1,2)
36.44	2.4657	22.5	(0,0,2)
36.44	2.4657	45.1	(2,0,0)
37.84	2.3777	7.4	(4,4,4)
38.10	2.3621	23.5	(2,2,0)
44.20	2.0490	49.4	(4,2,2)
54.63	1.6799	8.9	(6,5,5)
54.93	1.6716	4.6	(4,3,1)
54.93	1.6716	9.3	(4,1,3)
55.02	1.6689	2.8	(1,1,-2)
55.02	1.6689	5.6	(2,-1,-1)
58.20	1.5851	3.3	(6,6,6)
58.39	1.5805	22.8	(6,4,4)
58.53	1.5770	31.2	(5,3,2)
58.53	1.5770	15.6	(5,2,3)
58.62	1.5747	4.2	(3,3,0)
58.62	1.5747	31.3	(4,1,1)

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Energy Properties

Formation Energy/atom

-1.23738

eV/atom

Energy/atom

-6.49264

eV/atom

Energy above Hull

0.2166

eV/atom

Uncorrected Energy

-5.5736

eV/atom

Volume/atom

9.83

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

26.9790

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.098000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9239

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6814

J/mol·K

Ω Parameter

14.1528

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.579%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8031

smaller = more stable mixing

VEC

6.464

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.366

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8410

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.428

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaabzdpk aaacylhu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-765468

Reference Citation

The crystal structure and related material properties of Zn3Co9O16 were obtained from the Materials Project database (MP-ID: mp-765468, 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_Zn3Co9O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.07930963
_cell_length_b   10.07930963
_cell_length_c   10.07930920
_cell_angle_alpha   33.33155151
_cell_angle_beta   33.33155151
_cell_angle_gamma   33.33154625
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Co9O16
_chemical_formula_sum   'Zn3 Co9 O16'
_cell_volume   275.28529067
_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  0.31248000  0.31248000  0.31248000  1.0
  Zn  Zn1  1  0.62410200  0.62410200  0.62410200  1.0
  Zn  Zn2  1  0.50066500  0.50066500  0.50066500  1.0
  Co  Co3  1  0.56189000  0.06097100  0.06097100  1.0
  Co  Co4  1  0.00055900  0.00055900  0.00055900  1.0
  Co  Co5  1  0.06097100  0.06097100  0.56189000  1.0
  Co  Co6  1  0.06097100  0.56189000  0.06097100  1.0
  Co  Co7  1  0.12462400  0.12462400  0.12462400  1.0
  Co  Co8  1  0.56448700  0.06205600  0.56448700  1.0
  Co  Co9  1  0.56448700  0.56448700  0.06205600  1.0
  Co  Co10  1  0.06205600  0.56448700  0.56448700  1.0
  Co  Co11  1  0.81251300  0.81251300  0.81251300  1.0
  O  O12  1  0.95921700  0.41737700  0.41737700  1.0
  O  O13  1  0.19331000  0.19331000  0.19331000  1.0
  O  O14  1  0.70887700  0.14988300  0.70887700  1.0
  O  O15  1  0.70887700  0.70887700  0.14988300  1.0
  O  O16  1  0.41737700  0.41737700  0.95921700  1.0
  O  O17  1  0.41737700  0.95921700  0.41737700  1.0
  O  O18  1  0.14988300  0.70887700  0.70887700  1.0
  O  O19  1  0.67183300  0.20452300  0.20452300  1.0
  O  O20  1  0.43117100  0.43117100  0.43117100  1.0
  O  O21  1  0.93059300  0.93059300  0.93059300  1.0
  O  O22  1  0.20452300  0.67183300  0.20452300  1.0
  O  O23  1  0.20452300  0.20452300  0.67183300  1.0
  O  O24  1  0.91674300  0.91674300  0.47410900  1.0
  O  O25  1  0.91674300  0.47410900  0.91674300  1.0
  O  O26  1  0.47410900  0.91674300  0.91674300  1.0
  O  O27  1  0.69503200  0.69503200  0.69503200  1.0

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