SrHoAl2Au3

High-Entropy Materials HEA

MP-ID: mp-3294496 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

SrHoAl2Au3

MP-ID

mp-3294496

Elements

Sites

Density

9.8545

g/cm³

Volume

302.44

Å³

Cell a

4.4387

Cell b

7.6356

Cell c

8.9235

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
9.91	8.9235	42.1	(0,0,1)
15.27	5.8016	14.3	(0,1,1)
19.90	4.4618	8.7	(0,0,2)
23.09	3.8523	4.9	(0,1,2)
23.18	3.8374	20.0	(1,1,0)
25.26	3.5253	12.7	(1,1,1)
25.38	3.5100	52.7	(0,2,1)
28.36	3.1468	12.1	(1,0,2)
30.04	2.9745	29.1	(0,0,3)
30.73	2.9094	17.3	(1,1,2)
30.82	2.9008	1.5	(0,2,2)
32.30	2.7716	11.2	(0,1,3)
32.52	2.7532	100.0	(1,2,1)
36.36	2.4710	25.2	(1,0,3)
37.02	2.4282	57.9	(1,2,2)
38.29	2.3510	25.4	(1,1,3)
38.36	2.3464	7.8	(0,2,3)
40.43	2.2309	2.8	(0,0,4)
40.65	2.2194	43.7	(2,0,0)
40.87	2.2080	20.9	(1,3,0)
41.95	2.1538	3.0	(2,0,1)
42.20	2.1414	2.8	(0,1,4)
43.63	2.0744	29.5	(1,2,3)
43.67	2.0729	2.1	(2,1,1)

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Energy Properties

Formation Energy/atom

-0.82021

eV/atom

Energy/atom

-31.28394

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.2839

eV/atom

Volume/atom

21.60

Å³

c/a Ratio

2.0104

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

0.9580

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.405%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6253

smaller = more stable mixing

VEC

7.429

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)

aaahflnk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294496

Reference Citation

The crystal structure and related material properties of SrHoAl2Au3 were obtained from the Materials Project database (MP-ID: mp-3294496, 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_SrHoAl2Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43873837
_cell_length_b   7.63557713
_cell_length_c   8.92352035
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHoAl2Au3
_chemical_formula_sum   'Sr2 Ho2 Al4 Au6'
_cell_volume   302.43888951
_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  0.73500332  1.0
  Sr  Sr1  1  0.00000000  0.50000000  0.26499668  1.0
  Ho  Ho2  1  0.00000000  0.00000000  0.34105221  1.0
  Ho  Ho3  1  0.50000000  0.50000000  0.65894779  1.0
  Al  Al4  1  0.00000000  0.31468867  0.89764737  1.0
  Al  Al5  1  0.50000000  0.18531133  0.10235263  1.0
  Al  Al6  1  0.00000000  0.68531133  0.89764737  1.0
  Al  Al7  1  0.50000000  0.81468867  0.10235263  1.0
  Au  Au8  1  0.00000000  0.73370647  0.60224010  1.0
  Au  Au9  1  0.50000000  0.76629353  0.39775990  1.0
  Au  Au10  1  0.50000000  0.50000000  0.98108699  1.0
  Au  Au11  1  0.00000000  0.00000000  0.01891301  1.0
  Au  Au12  1  0.50000000  0.23370647  0.39775990  1.0
  Au  Au13  1  0.00000000  0.26629353  0.60224010  1.0

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