Y6Al7Cu16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294579 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Y6Al7Cu16

MP-ID

mp-3294579

Elements

Sites

Density

6.2675

g/cm³

Volume

460.75

Å³

Cell a

8.6695

Cell b

8.6695

Cell c

8.6695

α Angle

120.00

β Angle

90.00

γ Angle

120.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
12.50	7.0787	2.1	(1,-1,0)
12.50	7.0786	4.2	(0,1,-1)
12.50	7.0786	2.1	(1,0,0)
14.45	6.1303	16.5	(1,0,-1)
14.45	6.1303	8.2	(0,1,0)
25.16	3.5393	22.2	(2,-2,0)
25.16	3.5393	44.4	(0,2,-2)
25.16	3.5393	22.2	(2,0,0)
31.81	2.8128	4.7	(2,-3,1)
31.81	2.8128	3.2	(1,-3,2)
31.81	2.8128	1.6	(3,-1,0)
31.81	2.8128	3.2	(0,2,-3)
31.81	2.8128	3.2	(1,2,-2)
31.81	2.8127	3.2	(2,1,-1)
32.66	2.7416	5.0	(2,-3,2)
32.66	2.7415	5.0	(3,-1,-1)
32.66	2.7415	5.0	(1,-3,1)
32.66	2.7415	5.0	(1,1,-3)
32.66	2.7415	5.0	(2,1,-2)
32.66	2.7415	5.0	(1,2,-1)
35.88	2.5027	9.7	(3,-3,1)
35.88	2.5027	4.9	(2,-3,0)
35.88	2.5027	9.7	(1,-3,3)
35.88	2.5027	9.7	(0,3,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.39714

eV/atom

Energy/atom

-12.20938

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.2094

eV/atom

Volume/atom

15.89

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2399

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.552

Element Family

3d-TM

Solute Fraction

0.448

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9972

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2906

J/mol·K

Ω Parameter

0.6145

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.169%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2675

smaller = more stable mixing

VEC

7.414

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.169

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9077

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.706

Family

Cu-based Alloy

Matrix Element

Cu · 0.552

Related Tasks

Related computation task IDs (1)

aaahflqp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294579

Reference Citation

The crystal structure and related material properties of Y6Al7Cu16 were obtained from the Materials Project database (MP-ID: mp-3294579, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Y6Al7Cu16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66952435
_cell_length_b   8.66952902
_cell_length_c   8.66948324
_cell_angle_alpha   119.99982533
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00053858
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y6Al7Cu16
_chemical_formula_sum   'Y6 Al7 Cu16'
_cell_volume   460.75133251
_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  0.28626483  1.00000000  0.28626483  1.0
  Y  Y1  1  0.71373517  0.00000000  0.28626483  1.0
  Y  Y2  1  0.28626383  0.57252865  0.28626483  1.0
  Y  Y3  1  0.28626483  1.00000000  0.71373517  1.0
  Y  Y4  1  0.71373517  0.00000000  0.71373517  1.0
  Y  Y5  1  0.71373617  0.42747235  0.71373517  1.0
  Al  Al6  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al7  1  0.50000000  0.00000000  0.00000000  1.0
  Al  Al8  1  0.00000000  0.50000000  0.00000000  1.0
  Al  Al9  1  0.50000000  0.50000000  0.00000000  1.0
  Al  Al10  1  0.00000000  0.00000000  0.50000000  1.0
  Al  Al11  1  0.00000000  0.50000000  0.50000000  1.0
  Al  Al12  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu13  1  0.67417207  0.34834314  0.02251321  1.0
  Cu  Cu14  1  0.36755969  0.24503846  0.12251823  1.0
  Cu  Cu15  1  0.87747977  0.24503846  0.12251823  1.0
  Cu  Cu16  1  0.87748277  0.75496454  0.12251823  1.0
  Cu  Cu17  1  0.67417207  0.34834314  0.32583093  1.0
  Cu  Cu18  1  0.67417307  0.65165886  0.32582893  1.0
  Cu  Cu19  1  0.97748879  0.65165786  0.32582893  1.0
  Cu  Cu20  1  0.12251723  0.24503646  0.36755569  1.0
  Cu  Cu21  1  0.87748277  0.75496454  0.63244431  1.0
  Cu  Cu22  1  0.02251221  0.34834214  0.67417107  1.0
  Cu  Cu23  1  0.32582693  0.34834114  0.67417107  1.0
  Cu  Cu24  1  0.32582793  0.65165686  0.67416907  1.0
  Cu  Cu25  1  0.12251723  0.24503646  0.87748177  1.0
  Cu  Cu26  1  0.12252023  0.75496254  0.87748177  1.0
  Cu  Cu27  1  0.63244031  0.75496254  0.87748177  1.0
  Cu  Cu28  1  0.32582793  0.65165686  0.97748779  1.0

Get direct link