ScNi2SbO6

High-Entropy Materials HEA

MP-ID: mp-1078244 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

ScNi2SbO6

MP-ID

mp-1078244

Elements

Sites

Density

5.6383

g/cm³

Volume

111.94

Å³

Cell a

5.2289

Cell b

5.2288

Cell c

5.6093

α Angle

62.22

β Angle

62.22

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
18.77	4.7277	48.0	(0,0,1)
20.59	4.3139	32.9	(1,0,0)
20.59	4.3137	32.9	(1,1,1)
20.59	4.3137	32.9	(0,1,0)
23.31	3.8167	48.3	(0,1,1)
23.31	3.8167	48.4	(1,1,0)
23.31	3.8164	48.3	(1,0,1)
32.06	2.7919	100.0	(1,0,-1)
32.06	2.7917	100.0	(1,1,2)
32.06	2.7917	100.0	(0,1,-1)
34.30	2.6144	95.0	(2,1,1)
34.30	2.6144	95.0	(1,-1,0)
34.30	2.6144	95.0	(1,2,1)
37.41	2.4040	7.3	(0,1,2)
37.41	2.4040	7.3	(1,1,-1)
37.41	2.4038	7.3	(1,0,2)
38.07	2.3639	21.1	(0,0,2)
39.38	2.2880	26.2	(2,1,0)
39.38	2.2879	26.2	(1,2,2)
39.38	2.2878	26.2	(1,-1,1)
40.34	2.2359	4.7	(0,2,1)
40.34	2.2359	4.7	(2,2,1)
40.34	2.2358	4.7	(2,0,1)
41.88	2.1570	5.0	(2,0,0)

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Energy Properties

Formation Energy/atom

-2.17768

eV/atom

Energy/atom

-7.34863

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.4282

eV/atom

Volume/atom

11.19

Å³

c/a Ratio

1.0728

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

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

0.8950

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.577%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8171

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.577

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (6)

aaadjrky aaadmpcy aaaeukpm aaafadbp aaafaenf aaafjgpc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078244

Reference Citation

The crystal structure and related material properties of ScNi2SbO6 were obtained from the Materials Project database (MP-ID: mp-1078244, 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_ScNi2SbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22884820
_cell_length_b   5.22883500
_cell_length_c   5.60926477
_cell_angle_alpha   62.21918850
_cell_angle_beta   62.22311683
_cell_angle_gamma   60.00006868
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNi2SbO6
_chemical_formula_sum   'Sc1 Ni2 Sb1 O6'
_cell_volume   111.94234093
_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
  Sc  Sc0  1  0.18827900  0.18828400  0.43515100  1.0
  Ni  Ni1  1  0.47870000  0.47869700  0.56391000  1.0
  Ni  Ni2  1  0.98387200  0.98385600  0.04841900  1.0
  Sb  Sb3  1  0.68116100  0.68118500  0.95645300  1.0
  O  O4  1  0.40012500  0.06681800  0.75343500  1.0
  O  O5  1  0.77964000  0.40011600  0.75343800  1.0
  O  O6  1  0.06680900  0.77963400  0.75343300  1.0
  O  O7  1  0.58559200  0.88356100  0.24018700  1.0
  O  O8  1  0.29066100  0.58558500  0.24019500  1.0
  O  O9  1  0.88356400  0.29066300  0.24017800  1.0

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