PrGd(GaPd)2

High-Entropy Materials HEA

MP-ID: mp-3246881 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

PrGd(GaPd)2

MP-ID

mp-3246881

Elements

Sites

Density

8.7298

g/cm³

Volume

247.45

Å³

Cell a

4.5206

Cell b

7.1603

Cell c

7.6446

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

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
22.85	3.8912	6.3	(1,0,1)
23.27	3.8223	1.9	(0,0,2)
26.06	3.4189	6.0	(1,1,1)
26.43	3.3719	2.3	(0,1,2)
27.51	3.2422	2.8	(0,2,1)
31.89	2.8066	2.9	(1,2,0)
33.14	2.7029	50.2	(1,1,2)
34.03	2.6347	100.0	(1,2,1)
34.32	2.6130	33.6	(0,2,2)
37.46	2.4007	12.7	(0,1,3)
39.56	2.2783	21.8	(0,3,1)
39.88	2.2603	40.4	(2,0,0)
40.64	2.2198	47.7	(1,0,3)
42.64	2.1203	2.4	(1,1,3)
44.53	2.0345	1.6	(1,3,1)
44.77	2.0245	5.3	(0,3,2)
48.24	1.8866	2.5	(1,2,3)
49.14	1.8542	1.1	(2,2,1)
49.32	1.8477	1.6	(1,3,2)
51.02	1.7901	4.8	(0,4,0)
52.53	1.7420	5.0	(0,3,3)
53.61	1.7095	18.7	(2,2,2)
53.61	1.7094	5.4	(1,1,4)
54.42	1.6860	4.3	(0,2,4)

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Energy Properties

Formation Energy/atom

-0.87759

eV/atom

Energy/atom

-24.47883

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.4788

eV/atom

Volume/atom

20.62

Å³

c/a Ratio

1.6911

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.6839

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.059340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.4212

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.510%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4273

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.862

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctcb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246881

Reference Citation

The crystal structure and related material properties of PrGd(GaPd)2 were obtained from the Materials Project database (MP-ID: mp-3246881, 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_PrGd(GaPd)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52059993
_cell_length_b   7.16032330
_cell_length_c   7.64459346
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrGd(GaPd)2
_chemical_formula_sum   'Pr2 Gd2 Ga4 Pd4'
_cell_volume   247.44751718
_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  0.75000000  0.98016491  0.30555530  1.0
  Pr  Pr1  1  0.75000000  0.48016491  0.19444470  1.0
  Gd  Gd2  1  0.25000000  0.02125488  0.70104399  1.0
  Gd  Gd3  1  0.25000000  0.52125488  0.79895601  1.0
  Ga  Ga4  1  0.25000000  0.17527321  0.07409209  1.0
  Ga  Ga5  1  0.25000000  0.67527321  0.42590791  1.0
  Ga  Ga6  1  0.75000000  0.82810733  0.91844989  1.0
  Ga  Ga7  1  0.75000000  0.32810733  0.58155011  1.0
  Pd  Pd8  1  0.25000000  0.28745411  0.41077038  1.0
  Pd  Pd9  1  0.25000000  0.78745411  0.08922962  1.0
  Pd  Pd10  1  0.75000000  0.70774456  0.59954192  1.0
  Pd  Pd11  1  0.75000000  0.20774456  0.90045808  1.0

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