YCu3(SnO3)4

High-Entropy Materials HEA

MP-ID: mp-1045656 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

YCu3(SnO3)4

MP-ID

mp-1045656

Elements

Sites

Density

6.6486

g/cm³

Volume

236.36

Å³

Cell a

6.7463

Cell b

6.7463

Cell c

6.7463

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
22.83	3.8950	9.9	(1,1,-1)
32.51	2.7542	100.0	(2,0,0)
36.47	2.4634	2.4	(2,1,-1)
43.47	2.0820	1.9	(2,1,0)
46.64	1.9475	24.7	(2,2,-2)
52.54	1.7419	5.8	(3,1,-1)
58.00	1.5901	48.9	(2,2,0)
68.09	1.3771	13.5	(4,0,0)
72.85	1.2983	2.0	(3,1,1)
77.50	1.2317	18.3	(4,2,-2)
82.06	1.1744	1.8	(3,3,-1)
86.57	1.1244	4.7	(2,2,2)

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Energy Properties

Formation Energy/atom

-1.88918

eV/atom

Energy/atom

-6.60021

eV/atom

Energy above Hull

0.1226

eV/atom

Uncorrected Energy

-6.1880

eV/atom

Volume/atom

11.82

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0350

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008610

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

1.3745

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.010%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7957

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.748

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachmwk aaacymjp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045656

Reference Citation

The crystal structure and related material properties of YCu3(SnO3)4 were obtained from the Materials Project database (MP-ID: mp-1045656, 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(SnO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74633963
_cell_length_b   6.74633963
_cell_length_c   6.74633963
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCu3(SnO3)4
_chemical_formula_sum   'Y1 Cu3 Sn4 O12'
_cell_volume   236.36475155
_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
  Sn  Sn4  1  0.00000000  0.00000000  0.50000000  1.0
  Sn  Sn5  1  0.00000000  0.50000000  0.00000000  1.0
  Sn  Sn6  1  0.50000000  0.00000000  0.00000000  1.0
  Sn  Sn7  1  0.50000000  0.50000000  0.50000000  1.0
  O  O8  1  0.29687000  0.12863600  0.83176500  1.0
  O  O9  1  0.70313000  0.87136400  0.16823500  1.0
  O  O10  1  0.70313000  0.53489500  0.83176500  1.0
  O  O11  1  0.46510500  0.16823500  0.29687000  1.0
  O  O12  1  0.16823500  0.29687000  0.46510500  1.0
  O  O13  1  0.83176500  0.29687000  0.12863600  1.0
  O  O14  1  0.87136400  0.16823500  0.70313000  1.0
  O  O15  1  0.83176500  0.70313000  0.53489500  1.0
  O  O16  1  0.29687000  0.46510500  0.16823500  1.0
  O  O17  1  0.53489500  0.83176500  0.70313000  1.0
  O  O18  1  0.16823500  0.70313000  0.87136400  1.0
  O  O19  1  0.12863600  0.83176500  0.29687000  1.0

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