PrTh(Ga2Ir3)2

High-Entropy Materials HEA

MP-ID: mp-3247913 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

PrTh(Ga2Ir3)2

MP-ID

mp-3247913

Elements

Sites

Density

14.3214

g/cm³

Volume

209.30

Å³

Cell a

6.7983

Cell b

6.7983

Cell c

6.7983

α Angle

131.30

β Angle

111.14

γ Angle

88.82

Space Group

Imm2

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
14.70	6.0281	8.1	(1,0,0)
18.27	4.8564	7.9	(1,1,-1)
18.27	4.8553	9.0	(1,0,-1)
18.27	4.8553	9.0	(0,1,0)
19.60	4.5296	7.5	(0,0,1)
23.14	3.8440	36.6	(1,-1,1)
26.92	3.3124	1.4	(1,1,-2)
26.92	3.3124	1.4	(1,1,0)
29.64	3.0140	63.8	(2,0,0)
29.64	3.0138	100.0	(2,-1,0)
29.64	3.0138	33.3	(1,-2,1)
29.95	2.9838	1.3	(2,1,-1)
31.92	2.8036	6.4	(2,1,-2)
31.92	2.8036	6.4	(1,2,-1)
31.93	2.8030	7.4	(1,-1,-1)
35.31	2.5417	12.2	(1,0,-2)
37.02	2.4282	97.2	(2,2,-2)
37.03	2.4277	93.6	(2,0,-2)
37.03	2.4277	93.6	(0,2,0)
38.63	2.3307	5.7	(1,-1,2)
39.80	2.2651	96.2	(1,2,-3)
39.80	2.2651	96.2	(2,1,0)
39.80	2.2648	82.3	(0,0,2)
42.23	2.1401	2.7	(2,2,-3)

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Energy Properties

Formation Energy/atom

-0.78445

eV/atom

Energy/atom

-39.35165

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.3517

eV/atom

Volume/atom

17.44

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

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

2.6838

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.212%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3565

smaller = more stable mixing

VEC

5.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.100

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcupt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247913

Reference Citation

The crystal structure and related material properties of PrTh(Ga2Ir3)2 were obtained from the Materials Project database (MP-ID: mp-3247913, 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_PrTh(Ga2Ir3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79832282
_cell_length_b   6.79832181
_cell_length_c   6.79832295
_cell_angle_alpha   131.30021915
_cell_angle_beta   111.13609152
_cell_angle_gamma   88.82025830
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrTh(Ga2Ir3)2
_chemical_formula_sum   'Pr1 Th1 Ga4 Ir6'
_cell_volume   209.30224275
_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  0.75000000  0.02784545  0.27784545  1.0
  Th  Th1  1  0.25000000  0.96124760  0.71124760  1.0
  Ga  Ga2  1  0.07799705  0.29398145  0.21598440  1.0
  Ga  Ga3  1  0.91239645  0.69188423  0.77948678  1.0
  Ga  Ga4  1  0.42200295  0.63798635  0.21598440  1.0
  Ga  Ga5  1  0.58760355  0.36709033  0.77948678  1.0
  Ir  Ir6  1  0.49337460  0.49052667  0.48390226  1.0
  Ir  Ir7  1  0.00662540  0.49052667  0.99715107  1.0
  Ir  Ir8  1  0.25881293  0.00135490  0.27691316  1.0
  Ir  Ir9  1  0.72444274  0.00135490  0.74254297  1.0
  Ir  Ir10  1  0.24118707  0.51810023  0.74254297  1.0
  Ir  Ir11  1  0.77555726  0.51810023  0.27691316  1.0

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