Sr5Sm3(Al4Au3)4

High-Entropy Materials HEA

MP-ID: mp-3294301 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Sr5Sm3(Al4Au3)4

MP-ID

mp-3294301

Elements

Sites

Density

8.0722

g/cm³

Volume

757.94

Å³

Cell a

14.1568

Cell b

14.1568

Cell c

4.3669

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
7.21	12.2602	3.9	(1,0,-1,0)
12.51	7.0784	14.5	(2,-1,-1,0)
20.34	4.3669	1.9	(0,0,0,1)
21.60	4.1137	11.0	(1,0,-1,1)
23.94	3.7165	16.9	(2,-1,-1,1)
25.04	3.5567	15.4	(2,0,-2,1)
25.16	3.5392	93.7	(4,-2,-2,0)
26.21	3.4004	30.5	(4,-1,-3,0)
28.08	3.1781	95.7	(3,-1,-2,1)
29.13	3.0651	2.3	(4,-4,0,0)
29.13	3.0651	1.2	(4,0,-4,0)
29.95	2.9839	51.2	(3,0,-3,1)
32.57	2.7496	7.6	(2,-4,2,1)
32.57	2.7496	15.2	(4,-2,-2,1)
33.40	2.6829	100.0	(4,-1,-3,1)
33.49	2.6754	10.6	(5,-4,-1,0)
33.49	2.6754	5.3	(5,-1,-4,0)
35.79	2.5088	3.1	(4,-4,0,1)
35.79	2.5088	1.6	(4,0,-4,1)
36.65	2.4520	13.9	(5,0,-5,0)
38.87	2.3170	1.6	(4,-6,2,0)
38.87	2.3170	3.2	(6,-2,-4,0)
39.50	2.2813	30.1	(5,-1,-4,1)
40.99	2.2020	27.1	(6,-1,-5,0)

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Energy Properties

Formation Energy/atom

-0.72922

eV/atom

Energy/atom

-25.16423

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.1642

eV/atom

Volume/atom

21.05

Å³

c/a Ratio

0.3085

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

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

Al · 0.444

Element Family

PostTransition-Noble

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2079

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0422

J/mol·K

Ω Parameter

0.6769

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.867%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5761

smaller = more stable mixing

VEC

5.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.593

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflfx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294301

Reference Citation

The crystal structure and related material properties of Sr5Sm3(Al4Au3)4 were obtained from the Materials Project database (MP-ID: mp-3294301, 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_Sr5Sm3(Al4Au3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.15684255
_cell_length_b   14.15684337
_cell_length_c   4.36686108
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000269
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr5Sm3(Al4Au3)4
_chemical_formula_sum   'Sr5 Sm3 Al16 Au12'
_cell_volume   757.93650482
_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
  Sr  Sr0  1  0.33333300  0.66666700  0.00000000  1.0
  Sr  Sr1  1  0.66666700  0.33333300  0.00000000  1.0
  Sr  Sr2  1  0.81464801  1.00000000  0.50000000  1.0
  Sr  Sr3  1  1.00000000  0.81464801  0.50000000  1.0
  Sr  Sr4  1  0.18535199  0.18535199  0.50000000  1.0
  Sm  Sm5  1  0.43424589  0.00000000  0.00000000  1.0
  Sm  Sm6  1  0.00000000  0.43424589  0.00000000  1.0
  Sm  Sm7  1  0.56575411  0.56575411  0.00000000  1.0
  Al  Al8  1  0.19135840  0.37955209  0.00000000  1.0
  Al  Al9  1  0.62044791  0.81180731  0.00000000  1.0
  Al  Al10  1  0.37955209  0.19135840  0.00000000  1.0
  Al  Al11  1  0.18819269  0.80864160  0.00000000  1.0
  Al  Al12  1  0.81180731  0.62044791  0.00000000  1.0
  Al  Al13  1  0.80864160  0.18819269  0.00000000  1.0
  Al  Al14  1  0.27546071  1.00000000  0.50000000  1.0
  Al  Al15  1  1.00000000  0.27546071  0.50000000  1.0
  Al  Al16  1  0.72453929  0.72453929  0.50000000  1.0
  Al  Al17  1  0.36171782  0.48024813  0.50000000  1.0
  Al  Al18  1  0.51975187  0.88146968  0.50000000  1.0
  Al  Al19  1  0.48024813  0.36171782  0.50000000  1.0
  Al  Al20  1  0.11853032  0.63828218  0.50000000  1.0
  Al  Al21  1  0.88146968  0.51975187  0.50000000  1.0
  Al  Al22  1  0.63828218  0.11853032  0.50000000  1.0
  Al  Al23  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au24  1  0.17327719  0.47451781  0.50000000  1.0
  Au  Au25  1  0.52548219  0.69876038  0.50000000  1.0
  Au  Au26  1  0.47451781  0.17327719  0.50000000  1.0
  Au  Au27  1  0.30123962  0.82672281  0.50000000  1.0
  Au  Au28  1  0.69876038  0.52548219  0.50000000  1.0
  Au  Au29  1  0.82672281  0.30123962  0.50000000  1.0
  Au  Au30  1  0.18196731  0.00000000  0.00000000  1.0
  Au  Au31  1  0.00000000  0.18196731  0.00000000  1.0
  Au  Au32  1  0.81803269  0.81803269  0.00000000  1.0
  Au  Au33  1  0.63944242  1.00000000  0.00000000  1.0
  Au  Au34  1  1.00000000  0.63944242  0.00000000  1.0
  Au  Au35  1  0.36055758  0.36055758  0.00000000  1.0

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