PrGd3(DySi2)2

High-Entropy Materials HEA

MP-ID: mp-3253144 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

PrGd3(DySi2)2

MP-ID

mp-3253144

Elements

Sites

Density

7.0783

g/cm³

Volume

246.33

Å³

Cell a

7.5537

Cell b

7.5537

Cell c

4.3174

α Angle

90.00

β Angle

90.00

γ Angle

90.72

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
16.49	5.3747	3.5	(1,-1,0)
16.70	5.3076	4.2	(1,1,0)
20.57	4.3174	4.0	(0,0,1)
26.25	3.3950	20.8	(2,-1,0)
26.48	3.3660	23.4	(1,-1,1)
26.52	3.3610	20.8	(2,1,0)
26.61	3.3493	21.6	(1,1,1)
31.47	2.8425	100.0	(2,0,1)
33.34	2.6874	13.6	(2,-2,0)
33.58	2.6687	44.7	(2,-1,1)
33.78	2.6538	11.5	(2,2,0)
33.80	2.6521	45.0	(2,1,1)
37.51	2.3976	25.2	(3,-1,0)
37.81	2.3795	26.4	(3,1,0)
41.85	2.1587	25.6	(0,0,2)
42.92	2.1071	1.3	(3,-2,0)
43.16	2.0961	1.0	(3,-1,1)
43.45	2.0828	1.3	(3,2,0)
49.62	1.8373	8.7	(4,-1,0)
49.93	1.8265	7.9	(4,1,0)
50.07	1.8216	7.4	(2,-1,2)
50.23	1.8163	7.5	(2,1,2)
50.97	1.7916	1.2	(3,-3,0)
51.67	1.7692	1.2	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.74635

eV/atom

Energy/atom

-26.61171

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.6117

eV/atom

Volume/atom

24.63

Å³

c/a Ratio

0.5716

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.4917

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.034470

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2799

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6407

J/mol·K

Ω Parameter

0.9859

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.813%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3462

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.345

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9232

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdciy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3253144

Reference Citation

The crystal structure and related material properties of PrGd3(DySi2)2 were obtained from the Materials Project database (MP-ID: mp-3253144, 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_PrGd3(DySi2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55368431
_cell_length_b   7.55368431
_cell_length_c   4.31743182
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.72024720
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrGd3(DySi2)2
_chemical_formula_sum   'Pr1 Gd3 Dy2 Si4'
_cell_volume   246.32519394
_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  0.82375149  0.67624851  0.50000000  1.0
  Gd  Gd1  1  0.67334927  0.17568725  0.50000000  1.0
  Gd  Gd2  1  0.32431275  0.82665073  0.50000000  1.0
  Gd  Gd3  1  0.17755388  0.32244612  0.50000000  1.0
  Dy  Dy4  1  0.50079949  0.50068561  0.00000000  1.0
  Dy  Dy5  1  0.99931439  0.99920051  0.00000000  1.0
  Si  Si6  1  0.11903298  0.61055191  0.00000000  1.0
  Si  Si7  1  0.88944809  0.38096702  0.00000000  1.0
  Si  Si8  1  0.61023956  0.88976044  0.00000000  1.0
  Si  Si9  1  0.38219811  0.11780189  0.00000000  1.0

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