YAlCu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079361 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

YAlCu

MP-ID

mp-1079361

Elements

Sites

Density

5.2307

g/cm³

Volume

170.89

Å³

Cell a

7.0197

Cell b

7.0197

Cell c

4.0045

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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
14.57	6.0793	4.1	(1,-1,0,0)
14.57	6.0793	2.0	(1,0,-1,0)
22.20	4.0045	12.1	(0,0,0,1)
25.38	3.5099	12.5	(1,-2,1,0)
25.38	3.5099	25.0	(2,-1,-1,0)
26.66	3.3442	5.0	(1,0,-1,1)
29.38	3.0396	18.5	(2,-2,0,0)
29.38	3.0396	9.2	(2,0,-2,0)
33.96	2.6395	41.3	(1,-2,1,1)
33.96	2.6395	82.7	(2,-1,-1,1)
37.13	2.4211	100.0	(2,-2,0,1)
37.13	2.4211	50.0	(2,0,-2,1)
39.21	2.2978	13.6	(2,-3,1,0)
39.21	2.2978	27.3	(3,-1,-2,0)
44.72	2.0264	25.1	(3,-3,0,0)
44.72	2.0264	12.5	(3,0,-3,0)
45.29	2.0022	37.9	(0,0,0,2)
45.51	1.9930	11.3	(2,-3,1,1)
45.51	1.9930	11.3	(3,-2,-1,1)
45.51	1.9930	11.3	(3,-1,-2,1)
52.12	1.7549	4.5	(2,-4,2,0)
52.12	1.7549	9.0	(4,-2,-2,0)
52.63	1.7392	3.2	(1,-2,1,2)
52.63	1.7392	6.4	(2,-1,-1,2)

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Energy Properties

Formation Energy/atom

-0.48710

eV/atom

Energy/atom

-13.11793

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.1179

eV/atom

Volume/atom

18.99

Å³

c/a Ratio

0.5705

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.4594

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.536%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2786

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.111

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Y-rich Multi-Component

Matrix Element

Y · 0.333

Related Tasks

Related computation task IDs (5)

aaadncta aaadsbil aaaemcge aaaerlef aaafcppw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079361

Reference Citation

The crystal structure and related material properties of YAlCu were obtained from the Materials Project database (MP-ID: mp-1079361, 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_YAlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01973144
_cell_length_b   7.01973529
_cell_length_c   4.00448136
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001794
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAlCu
_chemical_formula_sum   'Y3 Al3 Cu3'
_cell_volume   170.89055576
_cell_formula_units_Z   3
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  0.41418566  0.50000000  1.0
  Y  Y1  1  0.58581434  0.58581434  0.50000000  1.0
  Y  Y2  1  0.41418566  -0.00000000  0.50000000  1.0
  Al  Al3  1  0.00000000  0.76736931  0.00000000  1.0
  Al  Al4  1  0.23263069  0.23263069  0.00000000  1.0
  Al  Al5  1  0.76736931  -0.00000000  -0.00000000  1.0
  Cu  Cu6  1  0.33333300  0.66666700  -0.00000000  1.0
  Cu  Cu7  1  0.66666700  0.33333300  0.00000000  1.0
  Cu  Cu8  1  -0.00000000  -0.00000000  0.50000000  1.0

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