Pr2Th(MgIr)3

High-Entropy Materials HEA

MP-ID: mp-3247040 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Pr2Th(MgIr)3

MP-ID

mp-3247040

Elements

Sites

Density

9.7519

g/cm³

Volume

198.11

Å³

Cell a

7.5462

Cell b

7.4135

Cell c

4.1138

α Angle

90.00

β Angle

90.00

γ Angle

120.59

Space Group

Amm2

Point Group

mm2

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
13.63	6.4957	34.3	(1,0,0)
13.88	6.3815	1.6	(0,1,0)
21.60	4.1138	12.3	(0,0,1)
23.58	3.7731	46.7	(2,-1,0)
24.01	3.7060	49.3	(1,1,0)
25.63	3.4755	23.5	(1,0,1)
25.77	3.4576	22.1	(0,1,1)
27.46	3.2479	26.1	(2,0,0)
27.96	3.1908	7.0	(0,2,0)
32.19	2.7807	32.5	(2,-1,1)
32.52	2.7535	100.0	(1,1,1)
35.21	2.5492	55.6	(2,0,1)
35.21	2.5492	55.6	(2,-2,1)
35.61	2.5213	85.7	(0,2,1)
36.41	2.4679	18.8	(3,-1,0)
36.89	2.4364	9.9	(2,1,0)
37.18	2.4180	2.0	(1,2,0)
37.18	2.4180	2.0	(1,-3,0)
41.71	2.1652	42.9	(3,0,0)
42.50	2.1272	23.9	(0,3,0)
42.73	2.1163	28.7	(3,-1,1)
43.15	2.0963	40.1	(2,1,1)
43.41	2.0846	5.3	(1,2,1)
44.02	2.0569	45.0	(0,0,2)

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Energy Properties

Formation Energy/atom

-0.69199

eV/atom

Energy/atom

-34.23300

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.2330

eV/atom

Volume/atom

22.01

Å³

c/a Ratio

0.5452

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

Mg · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.8888

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.124%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4538

smaller = more stable mixing

VEC

4.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.139

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctie

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247040

Reference Citation

The crystal structure and related material properties of Pr2Th(MgIr)3 were obtained from the Materials Project database (MP-ID: mp-3247040, 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_Pr2Th(MgIr)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54617582
_cell_length_b   7.41349529
_cell_length_c   4.11382190
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.59381182
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Th(MgIr)3
_chemical_formula_sum   'Pr2 Th1 Mg3 Ir3'
_cell_volume   198.10533301
_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  0.99824890  0.58695942  0.00000000  1.0
  Pr  Pr1  1  0.41128947  0.41304058  0.00000000  1.0
  Th  Th2  1  0.58685941  1.00000000  0.00000000  1.0
  Mg  Mg3  1  0.23216026  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.00192064  0.24153493  0.50000000  1.0
  Mg  Mg5  1  0.76038572  0.75846507  0.50000000  1.0
  Ir  Ir6  1  0.35296860  0.68823325  0.50000000  1.0
  Ir  Ir7  1  0.66473535  0.31176675  0.50000000  1.0
  Ir  Ir8  1  0.99143165  0.00000000  0.00000000  1.0

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