YCu3(SbO3)4

High-Entropy Materials HEA

MP-ID: mp-1045602 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

YCu3(SbO3)4

MP-ID

mp-1045602

Elements

Sites

Density

6.3924

g/cm³

Volume

249.01

Å³

Cell a

6.8646

Cell b

6.8646

Cell c

6.8646

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Im-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
22.43	3.9633	10.4	(1,1,-1)
31.93	2.8024	100.0	(2,0,0)
35.82	2.5066	2.3	(2,1,-1)
42.68	2.1185	2.0	(2,1,0)
45.79	1.9816	24.7	(2,2,-2)
51.56	1.7724	5.2	(3,1,-1)
56.91	1.6180	47.6	(2,2,0)
66.76	1.4012	12.8	(4,0,0)
71.40	1.3211	1.5	(3,1,1)
75.92	1.2533	16.9	(4,2,-2)
80.35	1.1950	1.3	(3,3,-1)
84.73	1.1441	4.2	(2,2,2)

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Energy Properties

Formation Energy/atom

-1.69596

eV/atom

Energy/atom

-6.43087

eV/atom

Energy above Hull

0.1763

eV/atom

Uncorrected Energy

-6.0187

eV/atom

Volume/atom

12.45

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

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

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

1.1678

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.967%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7773

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.838

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachmuc aaadrvsm aaadxchb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045602

Reference Citation

The crystal structure and related material properties of YCu3(SbO3)4 were obtained from the Materials Project database (MP-ID: mp-1045602, 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_YCu3(SbO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86455036
_cell_length_b   6.86455036
_cell_length_c   6.86455036
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCu3(SbO3)4
_chemical_formula_sum   'Y1 Cu3 Sb4 O12'
_cell_volume   249.00862847
_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
  Y  Y0  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu3  1  0.50000000  0.00000000  0.50000000  1.0
  Sb  Sb4  1  0.50000000  0.00000000  0.00000000  1.0
  Sb  Sb5  1  0.50000000  0.50000000  0.50000000  1.0
  Sb  Sb6  1  0.00000000  0.50000000  0.00000000  1.0
  Sb  Sb7  1  0.00000000  0.00000000  0.50000000  1.0
  O  O8  1  0.29361000  0.83246800  0.12607800  1.0
  O  O9  1  0.70639000  0.16753200  0.87392200  1.0
  O  O10  1  0.70639000  0.83246800  0.53885800  1.0
  O  O11  1  0.87392200  0.70639000  0.16753200  1.0
  O  O12  1  0.83246800  0.12607800  0.29361000  1.0
  O  O13  1  0.16753200  0.46114200  0.29361000  1.0
  O  O14  1  0.46114200  0.29361000  0.16753200  1.0
  O  O15  1  0.16753200  0.87392200  0.70639000  1.0
  O  O16  1  0.29361000  0.16753200  0.46114200  1.0
  O  O17  1  0.12607800  0.29361000  0.83246800  1.0
  O  O18  1  0.83246800  0.53885800  0.70639000  1.0
  O  O19  1  0.53885800  0.70639000  0.83246800  1.0

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