Pr2Al3Si2Au3

High-Entropy Materials HEA

MP-ID: mp-3294800 · Space group: Ibam (#72)

Materials Project API

Basic Information

Formula

Pr2Al3Si2Au3

MP-ID

mp-3294800

Elements

Sites

Density

8.5729

g/cm³

Volume

391.20

Å³

Cell a

8.5920

Cell b

8.5878

Cell c

8.5950

α Angle

138.46

β Angle

102.65

γ Angle

91.81

Space Group

Ibam

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
14.82	5.9773	28.3	(1,1,-1)
16.51	5.3700	1.3	(1,-1,1)
22.25	3.9958	14.4	(2,0,0)
22.26	3.9935	14.3	(0,2,-2)
22.41	3.9681	1.0	(1,1,0)
22.41	3.9669	1.1	(1,1,-2)
22.43	3.9644	1.1	(2,0,-1)
22.43	3.9633	1.1	(0,2,-1)
23.28	3.8217	25.7	(1,0,1)
23.28	3.8206	25.6	(0,1,-2)
23.32	3.8151	25.8	(2,-1,0)
23.32	3.8142	25.9	(1,-2,1)
23.81	3.7367	52.9	(2,1,-1)
23.82	3.7353	52.4	(1,2,-2)
25.98	3.4300	43.8	(2,-1,1)
25.99	3.4290	43.9	(1,-2,2)
29.31	3.0469	55.1	(1,-1,-1)
29.90	2.9887	52.0	(2,2,-2)
31.41	2.8484	25.4	(0,1,1)
31.41	2.8482	25.4	(1,0,-2)
31.44	2.8457	25.0	(2,-1,-1)
31.44	2.8455	24.8	(1,-2,0)
31.56	2.8351	9.0	(2,1,0)
31.57	2.8339	9.0	(1,2,-3)

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Energy Properties

Formation Energy/atom

-0.76811

eV/atom

Energy/atom

-25.59878

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.5988

eV/atom

Volume/atom

19.56

Å³

c/a Ratio

1.0004

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

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 · 0.300

Element Family

PostTransition-Noble

Solute Fraction

0.700

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3662

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.3582

J/mol·K

Ω Parameter

0.9124

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.893%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5141

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.687

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflzc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294800

Reference Citation

The crystal structure and related material properties of Pr2Al3Si2Au3 were obtained from the Materials Project database (MP-ID: mp-3294800, 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_Pr2Al3Si2Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59200906
_cell_length_b   8.58774547
_cell_length_c   8.59497932
_cell_angle_alpha   138.45595721
_cell_angle_beta   102.65214330
_cell_angle_gamma   91.80910216
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Al3Si2Au3
_chemical_formula_sum   'Pr4 Al6 Si4 Au6'
_cell_volume   391.20079008
_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
  Pr  Pr0  1  0.87099454  0.62380304  0.24646281  1.0
  Pr  Pr1  1  0.12900546  0.37619696  0.75353719  1.0
  Pr  Pr2  1  0.37776618  0.12478345  0.25380555  1.0
  Pr  Pr3  1  0.62223382  0.87521655  0.74619445  1.0
  Al  Al4  1  0.50025198  0.75003811  0.25006351  1.0
  Al  Al5  1  0.49974802  0.24996189  0.74993649  1.0
  Al  Al6  1  0.24250162  0.99232663  0.74990846  1.0
  Al  Al7  1  0.75758906  0.50748341  0.74974185  1.0
  Al  Al8  1  0.75749838  0.00767337  0.25009154  1.0
  Al  Al9  1  0.24241094  0.49251659  0.25025815  1.0
  Si  Si10  1  0.01783570  0.87587357  0.14077233  1.0
  Si  Si11  1  0.98216430  0.12412643  0.85922767  1.0
  Si  Si12  1  0.73532287  0.37712483  0.35895255  1.0
  Si  Si13  1  0.26467713  0.62287517  0.64104745  1.0
  Au  Au14  1  0.00000823  0.75013760  0.74987488  1.0
  Au  Au15  1  0.99999177  0.24986240  0.25012512  1.0
  Au  Au16  1  0.24165004  0.87081553  0.37135571  1.0
  Au  Au17  1  0.75834996  0.12918447  0.62864429  1.0
  Au  Au18  1  0.49911355  0.36988004  0.12837954  1.0
  Au  Au19  1  0.50088645  0.63011996  0.87162046  1.0

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