SrErAl2Au3

High-Entropy Materials HEA

MP-ID: mp-3294460 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

SrErAl2Au3

MP-ID

mp-3294460

Elements

Sites

Density

9.9258

g/cm³

Volume

301.05

Å³

Cell a

4.4271

Cell b

7.5861

Cell c

8.9640

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

Point Group

mmm

Crystal System

Orthorhombic

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
9.87	8.9640	43.3	(0,0,1)
15.30	5.7907	15.7	(0,1,1)
19.81	4.4820	8.6	(0,0,2)
23.05	3.8588	4.9	(0,1,2)
23.26	3.8236	19.9	(1,1,0)
25.32	3.5170	12.2	(1,1,1)
25.50	3.4932	51.6	(0,2,1)
28.34	3.1497	12.7	(1,0,2)
29.90	2.9880	28.0	(0,0,3)
30.74	2.9089	16.9	(1,1,2)
30.88	2.8954	1.7	(0,2,2)
32.20	2.7801	12.5	(0,1,3)
32.65	2.7423	100.0	(1,2,1)
36.27	2.4767	24.1	(1,0,3)
37.10	2.4232	55.2	(1,2,2)
38.23	2.3544	25.8	(1,1,3)
38.35	2.3472	7.8	(0,2,3)
40.24	2.2410	3.0	(0,0,4)
40.76	2.2135	43.4	(2,0,0)
41.11	2.1957	21.2	(1,3,0)
42.04	2.1492	3.4	(0,1,4)
42.05	2.1490	3.0	(2,0,1)
43.65	2.0738	30.8	(1,2,3)
43.78	2.0676	2.3	(2,1,1)

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Energy Properties

Formation Energy/atom

-0.82145

eV/atom

Energy/atom

-31.43433

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.4343

eV/atom

Volume/atom

21.50

Å³

c/a Ratio

2.0248

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

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

Au · 0.429

Element Family

5d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

0.9655

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.405%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6239

smaller = more stable mixing

VEC

7.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.714

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflma

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294460

Reference Citation

The crystal structure and related material properties of SrErAl2Au3 were obtained from the Materials Project database (MP-ID: mp-3294460, 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_SrErAl2Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42705669
_cell_length_b   7.58605824
_cell_length_c   8.96401311
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrErAl2Au3
_chemical_formula_sum   'Sr2 Er2 Al4 Au6'
_cell_volume   301.04660851
_cell_formula_units_Z   2
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
  Sr  Sr0  1  0.50000000  0.00000000  0.73731673  1.0
  Sr  Sr1  1  0.00000000  0.50000000  0.26268327  1.0
  Er  Er2  1  0.00000000  0.00000000  0.34147760  1.0
  Er  Er3  1  0.50000000  0.50000000  0.65852240  1.0
  Al  Al4  1  0.00000000  0.31428862  0.89624950  1.0
  Al  Al5  1  0.50000000  0.18571138  0.10375050  1.0
  Al  Al6  1  0.00000000  0.68571138  0.89624950  1.0
  Al  Al7  1  0.50000000  0.81428862  0.10375050  1.0
  Au  Au8  1  0.00000000  0.73304325  0.60168775  1.0
  Au  Au9  1  0.50000000  0.76695675  0.39831225  1.0
  Au  Au10  1  0.50000000  0.50000000  0.97845096  1.0
  Au  Au11  1  0.00000000  0.00000000  0.02154904  1.0
  Au  Au12  1  0.50000000  0.23304325  0.39831225  1.0
  Au  Au13  1  0.00000000  0.26695675  0.60168775  1.0

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