Y2(CuO2)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1048365 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Y2(CuO2)3

MP-ID

mp-1048365

Elements

Sites

Density

4.1506

g/cm³

Volume

185.81

Å³

Cell a

18.5278

Cell b

6.3007

Cell c

6.3007

α Angle

32.74

β Angle

31.97

γ Angle

31.97

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
10.22	8.6539	59.4	(1,0,0)
16.37	5.4157	20.6	(2,1,1)
19.77	4.4909	12.8	(4,1,1)
20.53	4.3269	26.5	(2,0,0)
22.92	3.8805	13.8	(1,1,1)
26.41	3.3750	17.8	(1,1,0)
27.00	3.3029	14.7	(2,1,0)
27.84	3.2044	11.4	(5,1,1)
29.71	3.0066	16.7	(0,1,0)
29.88	2.9906	4.3	(5,2,2)
30.17	2.9624	57.9	(6,2,2)
31.00	2.8846	7.1	(3,0,0)
31.27	2.8602	100.0	(3,1,0)
31.27	2.8602	100.0	(3,0,1)
31.69	2.8236	97.6	(0,1,1)
33.08	2.7078	4.9	(4,2,2)
33.64	2.6641	4.0	(4,1,2)
33.64	2.6641	4.0	(4,2,1)
33.87	2.6464	2.5	(7,2,2)
35.04	2.5607	7.6	(5,2,1)
35.45	2.5320	78.6	(3,2,1)
37.28	2.4119	33.0	(6,1,1)
38.13	2.3601	1.2	(4,1,0)
38.13	2.3601	1.2	(4,0,1)

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Energy Properties

Formation Energy/atom

-1.98322

eV/atom

Energy/atom

-6.98354

eV/atom

Energy above Hull

0.3283

eV/atom

Uncorrected Energy

-6.6088

eV/atom

Volume/atom

16.89

Å³

c/a Ratio

0.3401

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9949

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2718

J/mol·K

Ω Parameter

1.3788

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.263%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9298

smaller = more stable mixing

VEC

5.727

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.364

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9056

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.340

Family

O-rich Multi-Component

Matrix Element

O · 0.545

Related Tasks

Related computation task IDs (2)

aaachqyl aaaeackf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048365

Reference Citation

The crystal structure and related material properties of Y2(CuO2)3 were obtained from the Materials Project database (MP-ID: mp-1048365, 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_Y2(CuO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.52778685
_cell_length_b   6.30067658
_cell_length_c   6.30067686
_cell_angle_alpha   32.74254941
_cell_angle_beta   31.96551137
_cell_angle_gamma   31.96550589
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2(CuO2)3
_chemical_formula_sum   'Y2 Cu3 O6'
_cell_volume   185.81229666
_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  0.48760200  0.51788500  0.51788500  1.0
  Y  Y1  1  0.84573100  0.48211500  0.48211500  1.0
  Cu  Cu2  1  0.99948900  0.00061500  0.00061500  1.0
  Cu  Cu3  1  0.33384400  0.99938500  0.99938500  1.0
  Cu  Cu4  1  0.66666700  0.00000000  0.00000000  1.0
  O  O5  1  0.31438500  0.88556800  0.88556800  1.0
  O  O6  1  0.63338500  0.89505300  0.89505300  1.0
  O  O7  1  0.94581800  0.93429000  0.93429000  1.0
  O  O8  1  0.01894800  0.11443200  0.11443200  1.0
  O  O9  1  0.38751600  0.06571000  0.06571000  1.0
  O  O10  1  0.69994800  0.10494700  0.10494700  1.0

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