AcPrAu4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3251827 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

AcPrAu4

MP-ID

mp-3251827

Elements

Sites

Density

12.8493

g/cm³

Volume

149.36

Å³

Cell a

6.0960

Cell b

6.0960

Cell c

6.0960

α Angle

134.04

β Angle

103.02

γ Angle

94.56

Space Group

Imm2

Point Group

mm2

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
15.85	5.5915	2.1	(0,1,-1)
22.05	4.0321	4.7	(0,0,1)
23.45	3.7939	21.4	(1,-1,1)
30.98	2.8870	2.7	(1,1,-2)
32.01	2.7957	64.7	(0,2,-2)
32.05	2.7926	66.0	(1,0,1)
32.05	2.7926	66.0	(1,-2,1)
34.61	2.5913	2.1	(1,2,-2)
37.17	2.4187	4.6	(1,-2,2)
37.71	2.3858	100.0	(1,2,-1)
37.80	2.3799	50.4	(1,-1,-1)
44.88	2.0196	16.9	(2,1,0)
44.96	2.0160	8.0	(0,0,2)
46.19	1.9652	3.0	(2,0,1)
47.96	1.8970	23.0	(2,-2,2)
50.25	1.8157	18.7	(1,3,-3)
50.35	1.8122	9.3	(1,1,1)
50.35	1.8122	27.8	(3,-1,-1)
52.18	1.7528	1.0	(1,2,0)
54.06	1.6964	3.2	(1,0,2)
61.07	1.5174	1.8	(3,1,0)
61.07	1.5174	1.8	(0,4,-3)
62.56	1.4848	41.3	(0,3,-4)
62.63	1.4834	20.9	(1,-1,3)

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Energy Properties

Formation Energy/atom

-0.87782

eV/atom

Energy/atom

-50.94137

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-50.9414

eV/atom

Volume/atom

24.89

Å³

c/a Ratio

1.0000

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 · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.730%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6718

smaller = more stable mixing

VEC

8.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.711

Family

Au-rich Multi-Component

Matrix Element

Au · 0.667

Related Tasks

Related computation task IDs (1)

aaahdakh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251827

Reference Citation

The crystal structure and related material properties of AcPrAu4 were obtained from the Materials Project database (MP-ID: mp-3251827, 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_AcPrAu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09599088
_cell_length_b   6.09599111
_cell_length_c   6.09599133
_cell_angle_alpha   134.04169303
_cell_angle_beta   103.02227879
_cell_angle_gamma   94.55915903
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcPrAu4
_chemical_formula_sum   'Ac1 Pr1 Au4'
_cell_volume   149.36249672
_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
  Ac  Ac0  1  0.73847983  0.48847983  0.25000000  1.0
  Pr  Pr1  1  0.26127867  0.51127867  0.75000000  1.0
  Au  Au2  1  0.31092916  0.83388857  0.47704160  1.0
  Au  Au3  1  0.66890015  0.16623218  0.50266696  1.0
  Au  Au4  1  0.85684797  0.83388857  0.02295840  1.0
  Au  Au5  1  0.16356522  0.16623218  0.99733304  1.0

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