PrY(Ga3Pd)2

高熵材料 HEA

MP-ID: mp-3250449 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

PrY(Ga3Pd)2

MP-ID

mp-3250449

Elements

Sites

Density

7.5796

g/cm³

Volume

188.63

Å³

Cell a

5.9933

Cell b

5.9933

Cell c

5.8594

α Angle

90.00

β Angle

90.00

γ Angle

116.34

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
15.12	5.8594	1.9	(0,0,0,1)
16.50	5.3713	9.4	(1,0,-1,0)
17.42	5.0919	3.9	(1,-1,0,0)
23.14	3.8434	2.5	(1,-1,0,1)
28.23	3.1611	22.0	(1,1,-2,0)
30.51	2.9297	14.9	(0,0,0,2)
33.36	2.6857	29.8	(2,0,-2,0)
33.36	2.6857	29.8	(0,2,-2,0)
33.64	2.6638	97.0	(2,-1,-1,1)
34.88	2.5720	18.1	(1,0,-1,2)
35.25	2.5460	9.0	(2,-2,0,0)
35.35	2.5394	57.4	(1,-1,0,2)
36.81	2.4414	1.4	(2,0,-2,1)
38.56	2.3351	23.3	(2,-2,0,1)
42.05	2.1488	100.0	(1,1,-2,2)
43.23	2.0929	3.6	(2,-1,-1,2)
43.87	2.0637	11.8	(2,1,-3,0)
45.76	1.9828	4.0	(3,-1,-2,0)
45.76	1.9828	4.0	(1,-3,2,0)
46.86	1.9386	6.2	(3,-2,-1,0)
47.30	1.9217	8.8	(2,-2,0,2)
48.47	1.8782	24.0	(3,-1,-2,1)
49.53	1.8405	14.2	(3,-2,-1,1)
51.01	1.7904	2.1	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-0.76398

eV/atom

Energy/atom

-17.19349

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.1935

eV/atom

Volume/atom

18.86

Å³

c/a Ratio

0.9777

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.600

Element Family

PostTransition-Noble

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

0.3189

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.008%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3303

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.075

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyjh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250449

Reference Citation

The crystal structure and related material properties of PrY(Ga3Pd)2 were obtained from the Materials Project database (MP-ID: mp-3250449, 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_PrY(Ga3Pd)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99332414
_cell_length_b   5.99332375
_cell_length_c   5.85941075
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   116.33528450
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrY(Ga3Pd)2
_chemical_formula_sum   'Pr1 Y1 Ga6 Pd2'
_cell_volume   188.62570797
_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  0.23601097  0.76398903  0.75000000  1.0
  Y  Y1  1  0.76532561  0.23467439  0.25000000  1.0
  Ga  Ga2  1  0.66602397  0.33397603  0.75000000  1.0
  Ga  Ga3  1  0.33420264  0.66579736  0.25000000  1.0
  Ga  Ga4  1  0.71426912  0.71436961  0.00106834  1.0
  Ga  Ga5  1  0.71426912  0.71436961  0.49893166  1.0
  Ga  Ga6  1  0.28563039  0.28573088  0.00106834  1.0
  Ga  Ga7  1  0.28563039  0.28573088  0.49893166  1.0
  Pd  Pd8  1  0.90623070  0.09376930  0.75000000  1.0
  Pd  Pd9  1  0.09240409  0.90759591  0.25000000  1.0

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