YCu3(AgO3)4

High-Entropy Materials HEA

MP-ID: mp-1045596 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

YCu3(AgO3)4

MP-ID

mp-1045596

Elements

Sites

Density

6.3945

g/cm³

Volume

234.50

Å³

Cell a

6.7285

Cell b

6.7285

Cell c

6.7285

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 10)

2θ	d (Å)	I	hkl
22.89	3.8847	6.4	(1,1,-1)
32.60	2.7469	100.0	(2,0,0)
36.57	2.4569	3.2	(2,1,-1)
43.59	2.0765	2.0	(2,1,0)
46.77	1.9424	21.7	(2,2,-2)
52.69	1.7373	3.8	(3,1,-1)
58.17	1.5859	46.2	(2,2,0)
68.29	1.3735	11.2	(4,0,0)
77.74	1.2285	16.5	(4,2,-2)
86.86	1.1214	4.2	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.91826

eV/atom

Energy/atom

-5.39596

eV/atom

Energy above Hull

0.0970

eV/atom

Uncorrected Energy

-4.9838

eV/atom

Volume/atom

11.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

2.6384

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.799%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8022

smaller = more stable mixing

VEC

6.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.921

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachmtt aaadrxmf aaadxaxt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045596

Reference Citation

The crystal structure and related material properties of YCu3(AgO3)4 were obtained from the Materials Project database (MP-ID: mp-1045596, 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_YCu3(AgO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72851682
_cell_length_b   6.72851682
_cell_length_c   6.72851682
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCu3(AgO3)4
_chemical_formula_sum   'Y1 Cu3 Ag4 O12'
_cell_volume   234.49637709
_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  0.00000000  0.50000000  1.0
  Cu  Cu3  1  0.50000000  0.50000000  0.00000000  1.0
  Ag  Ag4  1  0.00000000  0.00000000  0.50000000  1.0
  Ag  Ag5  1  0.00000000  0.50000000  0.00000000  1.0
  Ag  Ag6  1  0.50000000  0.00000000  0.00000000  1.0
  Ag  Ag7  1  0.50000000  0.50000000  0.50000000  1.0
  O  O8  1  0.31012200  0.15512800  0.84500600  1.0
  O  O9  1  0.68987800  0.84487200  0.15499400  1.0
  O  O10  1  0.68987800  0.53488400  0.84500600  1.0
  O  O11  1  0.46511600  0.15499400  0.31012200  1.0
  O  O12  1  0.15499400  0.31012200  0.46511600  1.0
  O  O13  1  0.84500600  0.31012200  0.15512800  1.0
  O  O14  1  0.84487200  0.15499400  0.68987800  1.0
  O  O15  1  0.84500600  0.68987800  0.53488400  1.0
  O  O16  1  0.31012200  0.46511600  0.15499400  1.0
  O  O17  1  0.53488400  0.84500600  0.68987800  1.0
  O  O18  1  0.15499400  0.68987800  0.84487200  1.0
  O  O19  1  0.15512800  0.84500600  0.31012200  1.0

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