PrAlNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079699 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

PrAlNi

MP-ID

mp-1079699

Elements

Sites

Density

6.4072

g/cm³

Volume

176.17

Å³

Cell a

7.0469

Cell b

7.0469

Cell c

4.0964

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
14.51	6.1028	16.7	(1,0,-1,0)
21.69	4.0964	36.1	(0,0,0,1)
25.28	3.5235	29.2	(2,-1,-1,0)
25.28	3.5235	14.6	(1,1,-2,0)
29.27	3.0514	16.5	(2,-2,0,0)
29.27	3.0514	33.0	(2,0,-2,0)
33.55	2.6713	88.7	(2,-1,-1,1)
33.55	2.6713	44.3	(1,1,-2,1)
36.73	2.4471	50.0	(2,-2,0,1)
36.73	2.4471	100.0	(2,0,-2,1)
39.05	2.3066	22.5	(3,-1,-2,0)
39.05	2.3066	22.5	(2,1,-3,0)
44.22	2.0482	36.0	(0,0,0,2)
44.54	2.0343	7.3	(3,-3,0,0)
44.54	2.0343	14.7	(3,0,-3,0)
45.11	2.0099	4.1	(3,-2,-1,1)
45.11	2.0099	12.2	(3,-1,-2,1)
45.11	2.0099	8.1	(2,1,-3,1)
46.78	1.9418	1.9	(1,0,-1,2)
51.62	1.7708	8.5	(2,-1,-1,2)
51.62	1.7708	4.2	(1,1,-2,2)
51.90	1.7617	7.8	(4,-2,-2,0)
51.90	1.7617	3.9	(2,2,-4,0)
53.91	1.7006	6.0	(2,-2,0,2)

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Energy Properties

Formation Energy/atom

-0.48406

eV/atom

Energy/atom

-5.25779

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.5155

eV/atom

Volume/atom

19.57

Å³

c/a Ratio

0.5813

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

Pr · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.2049

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.916%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3212

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.778

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.333

Related Tasks

Related computation task IDs (5)

aaadmhwm aaadsmza aaaemazh aaaeumff aaafsclp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079699

Reference Citation

The crystal structure and related material properties of PrAlNi were obtained from the Materials Project database (MP-ID: mp-1079699, 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_PrAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04690891
_cell_length_b   7.04690840
_cell_length_c   4.09639860
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00002238
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrAlNi
_chemical_formula_sum   'Pr3 Al3 Ni3'
_cell_volume   176.16921805
_cell_formula_units_Z   3
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  0.42001219  0.50000000  1.0
  Pr  Pr1  1  0.57998781  0.57998781  0.50000000  1.0
  Pr  Pr2  1  0.42001219  -0.00000000  0.50000000  1.0
  Al  Al3  1  -0.00000000  0.77586474  0.00000000  1.0
  Al  Al4  1  0.22413526  0.22413426  -0.00000000  1.0
  Al  Al5  1  0.77586574  -0.00000000  -0.00000000  1.0
  Ni  Ni6  1  0.33333300  0.66666700  -0.00000000  1.0
  Ni  Ni7  1  0.66666700  0.33333300  -0.00000000  1.0
  Ni  Ni8  1  -0.00000000  0.00000000  0.50000000  1.0

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