YEr4Al15

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-979428 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

YEr4Al15

MP-ID

mp-979428

Elements

Sites

Density

5.0400

g/cm³

Volume

383.06

Å³

Cell a

12.4891

Cell b

12.4891

Cell c

12.4891

α Angle

28.15

β Angle

28.15

γ Angle

28.15

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
7.38	11.9865	6.5	(1,1,1)
14.78	5.9933	3.3	(2,2,2)
17.57	5.0491	8.1	(1,1,0)
19.55	4.5405	100.0	(2,1,1)
20.92	4.2461	16.8	(2,2,1)
24.22	3.6754	58.9	(3,2,2)
26.07	3.4174	55.2	(3,3,2)
29.41	3.0373	27.9	(1,-1,0)
29.41	3.0373	55.7	(1,0,-1)
30.10	2.9687	12.2	(4,3,3)
30.36	2.9443	1.7	(2,1,0)
32.24	2.7766	27.7	(4,4,3)
33.06	2.7093	3.6	(3,2,1)
34.18	2.6234	1.8	(1,1,-1)
34.46	2.6027	11.1	(2,0,0)
35.56	2.5246	65.6	(2,2,0)
36.37	2.4704	19.2	(3,1,1)
37.52	2.3973	50.1	(5,5,5)
38.45	2.3413	61.1	(3,3,1)
39.70	2.2703	39.6	(4,2,2)
39.70	2.2703	19.8	(2,2,4)
42.37	2.1332	1.6	(5,4,3)
42.58	2.1230	15.8	(4,4,2)
44.19	2.0494	22.7	(5,3,3)

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Energy Properties

Formation Energy/atom

-0.45931

eV/atom

Energy/atom

-13.30915

eV/atom

Energy above Hull

0.0039

eV/atom

Uncorrected Energy

-4.4651

eV/atom

Volume/atom

19.15

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0140

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.750

Element Family

PostTransition-Noble

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6874

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.7153

J/mol·K

Ω Parameter

1.1536

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.471%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1620

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.700

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6257

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.778

Family

Al-based Alloy

Matrix Element

Al · 0.750

Related Tasks

Related computation task IDs (5)

aaadcrms aaadnjvj aaadresg aaaerqle aaafbtsm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979428

Reference Citation

The crystal structure and related material properties of YEr4Al15 were obtained from the Materials Project database (MP-ID: mp-979428, 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_YEr4Al15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.48909238
_cell_length_b   12.48909238
_cell_length_c   12.48909226
_cell_angle_alpha   28.15085065
_cell_angle_beta   28.15085065
_cell_angle_gamma   28.15085246
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YEr4Al15
_chemical_formula_sum   'Y1 Er4 Al15'
_cell_volume   383.06231832
_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
  Er  Er1  1  0.13120200  0.13120200  0.13120200  1.0
  Er  Er2  1  0.86879800  0.86879800  0.86879800  1.0
  Er  Er3  1  0.40006600  0.40006600  0.40006600  1.0
  Er  Er4  1  0.59993400  0.59993400  0.59993400  1.0
  Al  Al5  1  0.13064600  0.63522500  0.63522500  1.0
  Al  Al6  1  0.63522500  0.63522500  0.13064600  1.0
  Al  Al7  1  0.63522500  0.13064600  0.63522500  1.0
  Al  Al8  1  0.36477500  0.86935400  0.36477500  1.0
  Al  Al9  1  0.36477500  0.36477500  0.86935400  1.0
  Al  Al10  1  0.86935400  0.36477500  0.36477500  1.0
  Al  Al11  1  0.43364200  0.88298500  0.88298500  1.0
  Al  Al12  1  0.88298500  0.88298500  0.43364200  1.0
  Al  Al13  1  0.88298500  0.43364200  0.88298500  1.0
  Al  Al14  1  0.11701500  0.56635800  0.11701500  1.0
  Al  Al15  1  0.11701500  0.11701500  0.56635800  1.0
  Al  Al16  1  0.56635800  0.11701500  0.11701500  1.0
  Al  Al17  1  0.50000000  0.50000000  0.00000000  1.0
  Al  Al18  1  0.50000000  0.00000000  0.50000000  1.0
  Al  Al19  1  0.00000000  0.50000000  0.50000000  1.0

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