Y3Al7Cu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-865990 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Y3Al7Cu2

MP-ID

mp-865990

Elements

Sites

Density

4.4197

g/cm³

Volume

218.92

Å³

Cell a

9.0132

Cell b

9.0132

Cell c

9.0132

α Angle

35.34

β Angle

35.34

γ Angle

35.34

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
10.48	8.4413	9.0	(1,1,1)
19.05	4.6583	9.4	(1,0,0)
21.05	4.2206	28.4	(2,2,2)
23.45	3.7940	15.0	(2,1,1)
31.10	2.8756	12.1	(2,2,3)
31.10	2.8756	24.3	(3,2,2)
31.80	2.8138	3.6	(3,3,3)
32.73	2.7362	100.0	(1,0,-1)
34.06	2.6323	19.5	(3,2,3)
34.06	2.6323	9.7	(3,3,2)
38.14	2.3593	27.4	(1,1,-1)
38.66	2.3292	4.4	(2,0,0)
39.24	2.2959	47.6	(2,1,3)
39.24	2.2959	95.1	(3,2,1)
40.38	2.2335	2.5	(3,3,4)
40.38	2.2335	4.9	(4,3,3)
40.65	2.2192	4.2	(2,2,0)
40.65	2.2192	8.3	(2,0,2)
42.10	2.1463	3.1	(1,1,3)
42.10	2.1463	6.2	(3,1,1)
42.85	2.1103	13.2	(4,4,4)
43.71	2.0708	10.4	(4,4,3)
46.28	1.9616	16.9	(4,3,2)
52.92	1.7303	1.4	(4,4,2)

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Energy Properties

Formation Energy/atom

-0.54342

eV/atom

Energy/atom

-11.35667

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.3567

eV/atom

Volume/atom

18.24

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

86.943

GPa

G_VRH

58.970

GPa

Young's Modulus E

144.288

GPa

Poisson Ratio ν

0.223

Pugh Ratio K/G

1.474

Vickers Hardness Est.

10.791

GPa

Ductility

Ductile

Anisotropy

0.201

Lame λ

47.630

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.583

Element Family

PostTransition-Noble

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9782

J/mol·K

Ω Parameter

0.3714

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.208%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2228

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8735

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.730

Family

Al-based Alloy

Matrix Element

Al · 0.583

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2010

Homogeneous Poisson ν

0.2230

Debye Temperature

457.1

Sound Velocity

4,042.9

m/s

Homogeneity

0.2230

Related Tasks

Related computation task IDs (3)

aaachzdy aaadufke aaaelsbk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865990

Reference Citation

The crystal structure and related material properties of Y3Al7Cu2 were obtained from the Materials Project database (MP-ID: mp-865990, 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_Y3Al7Cu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.01317746
_cell_length_b   9.01317746
_cell_length_c   9.01317814
_cell_angle_alpha   35.34492653
_cell_angle_beta   35.34492653
_cell_angle_gamma   35.34492236
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Al7Cu2
_chemical_formula_sum   'Y3 Al7 Cu2'
_cell_volume   218.92083252
_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
  Y  Y1  1  0.85785177  0.85785177  0.85785177  1.0
  Y  Y2  1  0.14214823  0.14214823  0.14214823  1.0
  Al  Al3  1  0.41892568  0.41892568  0.92758611  1.0
  Al  Al4  1  0.92758611  0.41892568  0.41892568  1.0
  Al  Al5  1  0.41892568  0.92758611  0.41892568  1.0
  Al  Al6  1  0.50000000  0.50000000  0.50000000  1.0
  Al  Al7  1  0.58107432  0.07241389  0.58107432  1.0
  Al  Al8  1  0.07241389  0.58107432  0.58107432  1.0
  Al  Al9  1  0.58107432  0.58107432  0.07241389  1.0
  Cu  Cu10  1  0.66471268  0.66471268  0.66471268  1.0
  Cu  Cu11  1  0.33528732  0.33528732  0.33528732  1.0

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