Pr(Al2Cu)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-862763 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Pr(Al2Cu)4

MP-ID

mp-862763

Elements

Sites

Density

5.1049

g/cm³

Volume

198.73

Å³

Cell a

5.1332

Cell b

6.7365

Cell c

6.7365

α Angle

98.50

β Angle

67.46

γ Angle

112.54

Space Group

I4/mmm

Point Group

4/mmm

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
14.23	6.2221	28.1	(0,0,1)
14.23	6.2221	28.1	(0,1,0)
19.99	4.4413	14.5	(1,-1,1)
20.03	4.4332	28.6	(1,0,1)
20.05	4.4278	14.2	(1,0,0)
20.17	4.4022	13.0	(0,1,-1)
20.20	4.3971	12.9	(0,1,1)
28.53	3.1285	11.2	(1,-1,2)
28.53	3.1285	11.2	(1,-2,1)
28.57	3.1247	11.2	(1,0,2)
28.57	3.1247	11.2	(1,-2,0)
28.61	3.1200	11.1	(1,-1,-1)
28.61	3.1200	11.1	(1,1,1)
28.62	3.1191	11.1	(1,0,-1)
28.62	3.1191	11.1	(1,1,0)
28.70	3.1110	49.0	(0,0,2)
28.70	3.1110	49.0	(0,2,0)
32.15	2.7839	9.4	(0,1,-2)
32.15	2.7839	9.4	(0,2,-1)
32.18	2.7813	9.3	(0,1,2)
32.18	2.7813	9.3	(0,2,1)
34.96	2.5666	2.3	(2,-1,1)
35.17	2.5516	17.4	(1,-2,2)
35.26	2.5456	34.5	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.33853

eV/atom

Energy/atom

-10.08068

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.0807

eV/atom

Volume/atom

15.29

Å³

c/a Ratio

1.3123

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 · 0.615

Element Family

PostTransition-Noble

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

10.2299

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.061%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2021

smaller = more stable mixing

VEC

5.462

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.757

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.759

Family

Al-based Alloy

Matrix Element

Al · 0.615

Related Tasks

Related computation task IDs (5)

aaachtze aaadsutj aaaeknxq aaaeuaal aaafcrut

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-862763

Reference Citation

The crystal structure and related material properties of Pr(Al2Cu)4 were obtained from the Materials Project database (MP-ID: mp-862763, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Pr(Al2Cu)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13323311
_cell_length_b   6.73652684
_cell_length_c   6.73653145
_cell_angle_alpha   98.50488983
_cell_angle_beta   67.46287205
_cell_angle_gamma   112.53714602
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr(Al2Cu)4
_chemical_formula_sum   'Pr1 Al8 Cu4'
_cell_volume   198.72859541
_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  -0.00000028  -0.00000006  -0.00000004  1.0
  Al  Al1  1  0.49999982  0.22182823  0.22182808  1.0
  Al  Al2  1  0.27835446  0.77804647  0.22195367  1.0
  Al  Al3  1  0.99999963  0.34970110  0.34970224  1.0
  Al  Al4  1  0.64991535  0.65033616  0.34966484  1.0
  Al  Al5  1  0.00000018  0.65029886  0.65029779  1.0
  Al  Al6  1  0.35008334  0.34966426  0.65033566  1.0
  Al  Al7  1  0.49999988  0.77817135  0.77817151  1.0
  Al  Al8  1  0.72164443  0.22195339  0.77804629  1.0
  Cu  Cu9  1  -0.00000010  0.49999981  0.00000009  1.0
  Cu  Cu10  1  0.49999993  0.50000010  0.00000014  1.0
  Cu  Cu11  1  0.99999967  0.00000011  0.49999977  1.0
  Cu  Cu12  1  0.49999970  0.00000024  0.49999995  1.0

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