ZnIn11CoIr3

High-Entropy Materials HEA

MP-ID: mp-3292993 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

ZnIn11CoIr3

MP-ID

mp-3292993

Elements

Sites

Density

9.4091

g/cm³

Volume

346.61

Å³

Cell a

6.8936

Cell b

6.9513

Cell c

7.2345

α Angle

90.00

β Angle

90.00

γ Angle

91.09

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
12.23	7.2345	4.9	(0,0,1)
12.74	6.9501	3.0	(0,1,0)
12.84	6.8924	4.2	(1,0,0)
17.70	5.0120	62.1	(0,1,1)
17.77	4.9902	86.3	(1,0,1)
18.30	4.8482	4.4	(1,1,0)
21.78	4.0801	25.6	(1,-1,1)
22.07	4.0275	66.8	(1,1,1)
24.61	3.6173	1.6	(0,0,2)
25.63	3.4750	3.2	(0,2,0)
25.85	3.4462	4.3	(2,0,0)
27.80	3.2087	2.1	(0,1,2)
27.85	3.2029	6.0	(1,0,2)
28.50	3.1324	2.6	(0,2,1)
28.55	3.1269	6.9	(1,-2,0)
28.69	3.1112	3.9	(2,0,1)
28.70	3.1110	2.4	(2,-1,0)
28.99	3.0796	2.3	(1,2,0)
29.14	3.0644	11.0	(2,1,0)
30.63	2.9187	48.8	(1,-1,2)
30.84	2.8992	24.5	(1,1,2)
31.16	2.8702	5.8	(1,-2,1)
31.30	2.8580	12.2	(2,-1,1)
31.71	2.8217	2.3	(2,1,1)

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Energy Properties

Formation Energy/atom

-0.22744

eV/atom

Energy/atom

-26.95165

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.9517

eV/atom

Volume/atom

21.66

Å³

c/a Ratio

1.0495

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0442

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 0.688

Element Family

PostTransition-Noble

Solute Fraction

0.313

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9180

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6326

J/mol·K

Ω Parameter

1.3040

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.068%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1698

smaller = more stable mixing

VEC

5.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.635

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6622

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjhp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292993

Reference Citation

The crystal structure and related material properties of ZnIn11CoIr3 were obtained from the Materials Project database (MP-ID: mp-3292993, 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_ZnIn11CoIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89358604
_cell_length_b   6.95130830
_cell_length_c   7.23449564
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   91.08547924
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnIn11CoIr3
_chemical_formula_sum   'Zn1 In11 Co1 Ir3'
_cell_volume   346.61078112
_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  0.99874499  0.49999753  0.50000000  1.0
  In  In1  1  0.32886109  0.33823606  0.26612119  1.0
  In  In2  1  0.15095319  0.84916324  0.75830439  1.0
  In  In3  1  0.15095319  0.84916324  0.24169561  1.0
  In  In4  1  0.00955769  0.49669755  0.00000000  1.0
  In  In5  1  0.85990523  0.16098912  0.24113786  1.0
  In  In6  1  0.85990523  0.16098912  0.75886214  1.0
  In  In7  1  0.49477962  0.00995117  0.00000000  1.0
  In  In8  1  0.65940635  0.64966971  0.26388837  1.0
  In  In9  1  0.65940635  0.64966971  0.73611163  1.0
  In  In10  1  0.32886109  0.33823606  0.73387881  1.0
  In  In11  1  0.50081804  0.99848189  0.50000000  1.0
  Co  Co12  1  0.15837878  0.15753108  0.00000000  1.0
  Ir  Ir13  1  0.65965670  0.34667687  0.50000000  1.0
  Ir  Ir14  1  0.33819940  0.64979906  0.50000000  1.0
  Ir  Ir15  1  0.84161505  0.84474959  0.00000000  1.0

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