YMg6CuO8

High-Entropy Materials HEA

MP-ID: mp-1032771 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

YMg6CuO8

MP-ID

mp-1032771

Elements

Sites

Density

4.0717

g/cm³

Volume

173.84

Å³

Cell a

9.0703

Cell b

4.3779

Cell c

4.3779

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
19.57	4.5352	22.8	(2,0,0)
20.28	4.3779	38.4	(0,1,0)
22.55	3.9427	2.8	(1,1,0)
28.33	3.1498	34.0	(2,1,0)
28.84	3.0957	16.2	(0,1,1)
29.54	3.0234	2.7	(3,0,0)
30.51	2.9297	3.4	(1,1,1)
35.10	2.5568	50.6	(2,1,1)
39.75	2.2676	51.4	(4,0,0)
41.24	2.1890	100.0	(0,2,0)
45.02	2.0135	9.2	(4,1,0)
46.04	1.9714	9.5	(2,2,0)
46.38	1.9579	8.5	(0,2,1)
49.85	1.8293	9.3	(4,1,1)
50.79	1.7975	12.8	(2,2,1)
51.54	1.7731	2.2	(3,2,0)
58.62	1.5749	57.2	(4,2,0)
59.02	1.5651	3.2	(5,1,1)
59.74	1.5478	29.3	(0,2,2)
61.32	1.5117	1.7	(6,0,0)
62.69	1.4819	6.5	(4,2,1)
63.51	1.4649	3.4	(2,2,2)
63.78	1.4593	1.6	(0,3,0)
65.30	1.4289	2.9	(6,1,0)

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Energy Properties

Formation Energy/atom

-2.75545

eV/atom

Energy/atom

-6.50387

eV/atom

Energy above Hull

0.2015

eV/atom

Uncorrected Energy

-6.1604

eV/atom

Volume/atom

10.87

Å³

c/a Ratio

0.4827

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0364

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

1.8104

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.889%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0435

smaller = more stable mixing

VEC

3.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.781

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgttz aaacgtwq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1032771

Reference Citation

The crystal structure and related material properties of YMg6CuO8 were obtained from the Materials Project database (MP-ID: mp-1032771, 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_YMg6CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.07031686
_cell_length_b   4.37793397
_cell_length_c   4.37793397
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg6CuO8
_chemical_formula_sum   'Y1 Mg6 Cu1 O8'
_cell_volume   173.84446706
_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
  Mg  Mg1  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.27417524  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.72582476  -0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.27417524  0.50000000  -0.00000000  1.0
  Mg  Mg6  1  0.72582476  0.50000000  0.00000000  1.0
  Cu  Cu7  1  0.50000000  0.00000000  -0.00000000  1.0
  O  O8  1  0.24478236  0.00000000  -0.00000000  1.0
  O  O9  1  0.75521764  -0.00000000  0.00000000  1.0
  O  O10  1  0.25082438  0.50000000  0.50000000  1.0
  O  O11  1  0.74917562  0.50000000  0.50000000  1.0
  O  O12  1  0.00000000  0.00000000  0.50000000  1.0
  O  O13  1  0.50000000  0.00000000  0.50000000  1.0
  O  O14  1  0.00000000  0.50000000  -0.00000000  1.0
  O  O15  1  0.50000000  0.50000000  -0.00000000  1.0

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