InNi2SbO6

High-Entropy Materials HEA

MP-ID: mp-1078367 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

InNi2SbO6

MP-ID

mp-1078367

Elements

Sites

Density

6.5042

g/cm³

Volume

114.88

Å³

Cell a

5.2864

Cell b

5.2863

Cell c

5.6443

α Angle

62.06

β Angle

62.05

γ Angle

60.00

Space Group

Point Group

Crystal System

Trigonal

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
18.69	4.7467	2.3	(0,0,1)
23.09	3.8514	58.4	(1,0,1)
23.10	3.8508	58.4	(0,1,1)
23.10	3.8501	58.4	(1,1,0)
31.84	2.8109	100.0	(1,1,2)
31.84	2.8102	99.9	(0,1,-1)
31.85	2.8099	99.9	(1,0,-1)
33.91	2.6432	94.6	(2,1,1)
33.92	2.6432	94.6	(1,2,1)
33.92	2.6431	94.6	(1,-1,0)
37.17	2.4186	1.4	(1,0,2)
37.18	2.4183	1.4	(0,1,2)
37.19	2.4178	1.4	(1,1,-1)
37.91	2.3733	24.4	(0,0,2)
39.00	2.3097	5.3	(2,1,2)
39.00	2.3095	3.0	(1,2,2)
39.00	2.3094	3.0	(1,-1,1)
39.01	2.3091	5.3	(1,-1,-1)
39.01	2.3090	5.3	(1,2,0)
39.01	2.3089	3.0	(2,1,0)
41.43	2.1795	9.5	(2,2,2)
41.44	2.1791	9.5	(0,2,0)
41.44	2.1790	9.5	(2,0,0)
47.20	1.9257	38.8	(2,0,2)

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Energy Properties

Formation Energy/atom

-1.68012

eV/atom

Energy/atom

-6.49374

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.5733

eV/atom

Volume/atom

11.49

Å³

c/a Ratio

1.0677

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

1.1726

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.321%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7508

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.951

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (6)

aaacvywz aaadjtbt aaadmphy aaadsmcp aaaeumdo aaafdgpm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078367

Reference Citation

The crystal structure and related material properties of InNi2SbO6 were obtained from the Materials Project database (MP-ID: mp-1078367, 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_InNi2SbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28642894
_cell_length_b   5.28634413
_cell_length_c   5.64426112
_cell_angle_alpha   62.06167628
_cell_angle_beta   62.05260244
_cell_angle_gamma   59.99856683
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InNi2SbO6
_chemical_formula_sum   'In1 Ni2 Sb1 O6'
_cell_volume   114.87644466
_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
  In  In0  1  0.79429500  0.79431700  0.61705900  1.0
  Ni  Ni1  1  0.00161800  0.00164200  0.99511400  1.0
  Ni  Ni2  1  0.50680600  0.50679900  0.47953300  1.0
  Sb  Sb3  1  0.30406000  0.30404500  0.08786300  1.0
  O  O4  1  0.21352000  0.91613800  0.28319700  1.0
  O  O5  1  0.91612800  0.58713300  0.28322400  1.0
  O  O6  1  0.58710300  0.21353800  0.28319200  1.0
  O  O7  1  0.69783800  0.11715000  0.80004500  1.0
  O  O8  1  0.11722200  0.38498800  0.80004400  1.0
  O  O9  1  0.38498200  0.69782100  0.80002000  1.0

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