Pr2AlNi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1069950 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Pr2AlNi2

MP-ID

mp-1069950

Elements

Sites

Density

7.2855

g/cm³

Volume

97.14

Å³

Cell a

5.4875

Cell b

5.4875

Cell c

5.4875

α Angle

135.67

β Angle

120.07

γ Angle

77.51

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
19.23	4.6161	12.4	(1,0,0)
20.76	4.2794	6.8	(1,1,-1)
26.99	3.3041	65.5	(0,0,1)
32.67	2.7408	12.0	(1,-1,1)
34.29	2.6153	100.0	(1,1,0)
35.47	2.5307	27.8	(2,1,-1)
38.31	2.3493	45.7	(1,2,-1)
39.03	2.3080	49.5	(2,0,0)
40.87	2.2082	40.7	(1,0,1)
42.24	2.1397	13.3	(2,2,-2)
43.72	2.0704	30.4	(1,-1,-1)
48.17	1.8891	2.3	(0,1,1)
48.87	1.8638	1.6	(0,2,0)
50.84	1.7960	2.4	(2,2,-1)
51.21	1.7837	1.6	(2,1,0)
54.92	1.6717	15.2	(1,-1,2)
55.63	1.6521	5.5	(0,0,2)
56.30	1.6340	10.9	(3,2,-2)
57.51	1.6025	13.8	(1,2,0)
58.33	1.5819	4.4	(2,3,-2)
59.35	1.5571	11.8	(2,0,1)
60.03	1.5412	27.2	(1,1,1)
60.14	1.5387	10.2	(3,0,0)
62.41	1.4879	8.0	(1,3,-1)

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Energy Properties

Formation Energy/atom

-0.38176

eV/atom

Energy/atom

-5.36111

eV/atom

Energy above Hull

0.0229

eV/atom

Uncorrected Energy

-5.3611

eV/atom

Volume/atom

19.43

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Pr · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

1.6957

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.177%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3507

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.040

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.453

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.400

Related Tasks

Related computation task IDs (5)

aaaciwye aaadsbca aaaegbdc aaaeuqtw aaafbygp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1069950

Reference Citation

The crystal structure and related material properties of Pr2AlNi2 were obtained from the Materials Project database (MP-ID: mp-1069950, 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_Pr2AlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48745820
_cell_length_b   5.48745820
_cell_length_c   5.48745820
_cell_angle_alpha   135.66667468
_cell_angle_beta   120.07013466
_cell_angle_gamma   77.50548804
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2AlNi2
_chemical_formula_sum   'Pr2 Al1 Ni2'
_cell_volume   97.13721745
_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  0.70496600  0.20496600  0.50000000  1.0
  Pr  Pr1  1  0.29503400  0.79503400  0.50000000  1.0
  Al  Al2  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni3  1  0.72824900  0.50000000  0.22824900  1.0
  Ni  Ni4  1  0.27175100  0.50000000  0.77175100  1.0

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