PrGaPIr3

High-Entropy Materials HEA

MP-ID: mp-3248420 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

PrGaPIr3

MP-ID

mp-3248420

Elements

Sites

Density

13.3935

g/cm³

Volume

202.90

Å³

Cell a

6.7405

Cell b

6.7356

Cell c

6.7405

α Angle

130.65

β Angle

113.59

γ Angle

87.07

Space Group

Imma

Point Group

mmm

Crystal System

Orthorhombic

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
15.04	5.8900	4.6	(1,0,0)
18.16	4.8849	14.0	(1,1,-1)
18.19	4.8781	11.7	(1,0,-1)
18.21	4.8731	11.4	(0,1,0)
24.11	3.6912	53.3	(1,-1,1)
29.99	2.9796	1.3	(2,1,-1)
30.35	2.9450	43.0	(2,0,0)
30.37	2.9435	56.6	(2,-1,0)
30.38	2.9424	59.4	(1,-2,1)
31.81	2.8131	1.1	(1,-1,-1)
35.35	2.5392	6.1	(2,-1,-1)
35.37	2.5377	3.6	(1,-2,0)
35.37	2.5377	3.6	(0,1,1)
36.80	2.4425	100.0	(2,2,-2)
36.85	2.4391	92.6	(2,0,-2)
36.89	2.4365	91.9	(0,2,0)
37.70	2.3863	26.6	(2,-1,1)
40.25	2.2409	64.1	(3,0,-1)
40.27	2.2394	62.0	(0,3,-2)
40.31	2.2374	55.8	(2,-2,0)
42.17	2.1430	1.1	(1,3,-2)
44.26	2.0466	3.0	(3,0,-2)
44.31	2.0444	3.0	(0,3,-1)
44.48	2.0369	47.7	(3,1,-1)

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Energy Properties

Formation Energy/atom

-0.89035

eV/atom

Energy/atom

-35.37817

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.3782

eV/atom

Volume/atom

16.91

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Ir · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

51.6550

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.003%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3952

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.335

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvjg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248420

Reference Citation

The crystal structure and related material properties of PrGaPIr3 were obtained from the Materials Project database (MP-ID: mp-3248420, 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_PrGaPIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74047298
_cell_length_b   6.73558648
_cell_length_c   6.74047242
_cell_angle_alpha   130.64629320
_cell_angle_beta   113.59207101
_cell_angle_gamma   87.06663307
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrGaPIr3
_chemical_formula_sum   'Pr2 Ga2 P2 Ir6'
_cell_volume   202.89676842
_cell_formula_units_Z   2
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  0.25028169  0.99849287  0.74821218  1.0
  Pr  Pr1  1  0.74971831  0.00150713  0.25178782  1.0
  Ga  Ga2  1  0.06704849  0.31430153  0.24725304  1.0
  Ga  Ga3  1  0.93295151  0.68569847  0.75274696  1.0
  P  P4  1  0.39947938  0.64675414  0.24727577  1.0
  P  P5  1  0.60052062  0.35324586  0.75272423  1.0
  Ir  Ir6  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir7  1  0.00000000  0.50000000  0.00000000  1.0
  Ir  Ir8  1  0.28313462  1.00000000  0.28313462  1.0
  Ir  Ir9  1  0.71686538  0.00000000  0.71686538  1.0
  Ir  Ir10  1  0.28010566  0.50000000  0.78010566  1.0
  Ir  Ir11  1  0.71989434  0.50000000  0.21989434  1.0

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