Pr(Al2Fe)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-976187 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Pr(Al2Fe)4

MP-ID

mp-976187

Elements

Sites

Density

4.9408

g/cm³

Volume

194.98

Å³

Cell a

5.0073

Cell b

6.7240

Cell c

6.7238

α Angle

97.98

β Angle

68.13

γ Angle

111.87

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
14.19	6.2401	49.9	(0,1,0)
14.19	6.2400	49.8	(0,0,1)
20.12	4.4128	10.3	(0,1,-1)
20.13	4.4120	10.2	(0,1,1)
20.39	4.3555	26.1	(1,-1,1)
20.39	4.3551	26.1	(1,-1,0)
20.39	4.3550	26.1	(1,0,1)
20.39	4.3549	26.0	(1,0,0)
28.61	3.1201	60.5	(0,2,0)
28.61	3.1200	60.5	(0,0,2)
28.80	3.0999	19.6	(1,-2,1)
28.80	3.0999	19.6	(1,-1,2)
28.80	3.0996	19.7	(1,-2,0)
28.80	3.0995	19.7	(1,0,2)
28.80	3.0995	19.6	(1,0,-1)
28.80	3.0994	19.6	(1,1,0)
28.81	3.0994	19.6	(1,-1,-1)
28.81	3.0993	19.6	(1,1,1)
32.07	2.7909	18.1	(0,2,-1)
32.07	2.7908	18.1	(0,1,-2)
32.08	2.7905	18.1	(0,2,1)
32.08	2.7904	18.1	(0,1,2)
35.39	2.5367	29.6	(1,-2,2)
35.39	2.5363	29.6	(1,1,-1)

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Energy Properties

Formation Energy/atom

-0.39678

eV/atom

Energy/atom

-5.67679

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.1883

eV/atom

Volume/atom

15.00

Å³

c/a Ratio

1.3428

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.3250

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.037570

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

1.0494

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.534%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1780

smaller = more stable mixing

VEC

4.538

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.331

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.695

Family

Al-based Alloy

Matrix Element

Al · 0.615

Related Tasks

Related computation task IDs (5)

aaadmwyy aaadsujn aaaekspy aaaetpth aaafsfwq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976187

Reference Citation

The crystal structure and related material properties of Pr(Al2Fe)4 were obtained from the Materials Project database (MP-ID: mp-976187, 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_Pr(Al2Fe)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.00734047
_cell_length_b   6.72398050
_cell_length_c   6.72379382
_cell_angle_alpha   97.98322710
_cell_angle_beta   68.13303246
_cell_angle_gamma   111.86864910
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr(Al2Fe)4
_chemical_formula_sum   'Pr1 Al8 Fe4'
_cell_volume   194.97846474
_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  0.00000000  0.00000000  0.00000000  1.0
  Al  Al1  1  0.50000905  0.22664073  0.22665437  1.0
  Al  Al2  1  0.27351743  0.77334685  0.22665859  1.0
  Al  Al3  1  0.00001700  0.34455220  0.34458905  1.0
  Al  Al4  1  0.65524460  0.65544199  0.34457634  1.0
  Al  Al5  1  0.34475440  0.34455901  0.65542466  1.0
  Al  Al6  1  0.99998300  0.65544880  0.65541195  1.0
  Al  Al7  1  0.72648357  0.22665415  0.77334241  1.0
  Al  Al8  1  0.49999095  0.77335927  0.77334563  1.0
  Fe  Fe9  1  0.00000100  0.50000000  0.00000000  1.0
  Fe  Fe10  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe11  1  -0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe12  1  0.49999900  0.00000000  0.50000000  1.0

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