PrAl3Cu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1069825 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

PrAl3Cu

MP-ID

mp-1069825

Elements

Sites

Density

4.9700

g/cm³

Volume

95.35

Å³

Cell a

6.0972

Cell b

6.0972

Cell c

6.0972

α Angle

139.33

β Angle

139.33

γ Angle

58.87

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

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
16.70	5.3101	30.9	(1,1,-1)
22.59	3.9358	40.8	(1,0,0)
29.82	2.9964	53.5	(0,0,1)
32.97	2.7168	100.0	(2,1,-1)
33.76	2.6551	7.5	(2,2,-2)
34.36	2.6096	90.5	(1,1,0)
42.67	2.1188	50.2	(1,-1,1)
45.65	1.9872	1.0	(2,2,-1)
46.13	1.9679	9.9	(2,0,0)
47.91	1.8989	38.3	(3,2,-2)
48.81	1.8656	10.9	(1,0,1)
51.64	1.7701	1.7	(3,3,-3)
54.96	1.6708	45.6	(2,1,0)
55.49	1.6561	7.4	(3,1,-1)
60.78	1.5240	16.3	(3,3,-2)
61.94	1.4982	16.2	(0,0,2)
64.64	1.4419	3.5	(1,1,1)
65.33	1.4284	3.2	(4,3,-3)
66.07	1.4141	28.5	(3,2,-1)
66.81	1.4002	2.2	(2,-1,1)
69.15	1.3584	2.7	(4,2,-2)
70.24	1.3400	8.7	(1,-1,2)
71.00	1.3275	4.3	(4,4,-4)
71.98	1.3120	9.9	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.51186

eV/atom

Energy/atom

-12.60127

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.6013

eV/atom

Volume/atom

19.07

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.600

Element Family

PostTransition-Noble

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

17.6660

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.938%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2479

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.480

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.699

Family

Al-based Alloy

Matrix Element

Al · 0.600

Related Tasks

Related computation task IDs (5)

aaaciwqv aaadsqom aaaembqb aaaeuwsk aaafilij

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1069825

Reference Citation

The crystal structure and related material properties of PrAl3Cu were obtained from the Materials Project database (MP-ID: mp-1069825, 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_PrAl3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09722688
_cell_length_b   6.09722688
_cell_length_c   6.09722688
_cell_angle_alpha   139.33091001
_cell_angle_beta   139.33091001
_cell_angle_gamma   58.87063967
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrAl3Cu
_chemical_formula_sum   'Pr1 Al3 Cu1'
_cell_volume   95.35492455
_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
  Pr  Pr0  1  0.99935706  0.99935706  -0.00000000  1.0
  Al  Al1  1  0.40681483  0.40681483  -0.00000000  1.0
  Al  Al2  1  0.24864896  0.74864896  0.50000000  1.0
  Al  Al3  1  0.74864896  0.24864896  0.50000000  1.0
  Cu  Cu4  1  0.63253019  0.63253019  0.00000000  1.0

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