UGaPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080442 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

UGaPd

MP-ID

mp-1080442

Elements

Sites

Density

11.7137

g/cm³

Volume

176.14

Å³

Cell a

6.9464

Cell b

6.9464

Cell c

4.2151

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
14.73	6.0157	6.2	(1,0,-1,0)
21.08	4.2151	12.4	(0,0,0,1)
25.65	3.4732	11.7	(2,-1,-1,0)
29.70	3.0079	25.6	(2,0,-2,0)
33.43	2.6805	75.2	(2,-1,-1,1)
36.71	2.4484	100.0	(2,0,-2,1)
39.64	2.2737	32.0	(3,-1,-2,0)
42.91	2.1076	25.9	(0,0,0,2)
45.22	2.0052	11.3	(3,0,-3,0)
45.32	2.0012	6.8	(3,-1,-2,1)
45.32	2.0012	3.4	(2,1,-3,1)
50.66	1.8018	4.0	(2,-1,-1,2)
52.71	1.7366	7.1	(4,-2,-2,0)
53.06	1.7260	10.7	(2,0,-2,2)
55.04	1.6685	17.1	(4,-1,-3,0)
57.39	1.6057	1.3	(4,-2,-2,1)
59.59	1.5514	9.3	(4,-3,-1,1)
59.59	1.5514	18.6	(4,-1,-3,1)
59.84	1.5457	19.3	(3,-1,-2,2)
61.67	1.5039	1.8	(4,0,-4,0)
64.10	1.4528	7.9	(3,0,-3,2)
70.23	1.3402	6.1	(4,-2,-2,2)
71.93	1.3127	3.8	(5,-1,-4,0)
72.00	1.3116	15.3	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.44266

eV/atom

Energy/atom

-38.55774

eV/atom

Energy above Hull

0.0586

eV/atom

Uncorrected Energy

-6.8830

eV/atom

Volume/atom

19.57

Å³

c/a Ratio

0.6068

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.7794

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

U · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.9672

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.351%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3349

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.132

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.390

Family

U-rich Multi-Component

Matrix Element

U · 0.333

Related Tasks

Related computation task IDs (5)

aaaddmbd aaadnaxe aaadszxw aaaeucpc aaafxdqa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080442

Reference Citation

The crystal structure and related material properties of UGaPd were obtained from the Materials Project database (MP-ID: mp-1080442, 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_UGaPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94637233
_cell_length_b   6.94637233
_cell_length_c   4.21514100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000317
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UGaPd
_chemical_formula_sum   'U3 Ga3 Pd3'
_cell_volume   176.14034433
_cell_formula_units_Z   3
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
  U  U0  1  0.00000000  0.42696600  0.50000000  1.0
  U  U1  1  0.57303400  0.57303400  0.50000000  1.0
  U  U2  1  0.42696600  0.00000000  0.50000000  1.0
  Ga  Ga3  1  0.00000000  0.76146300  0.00000000  1.0
  Ga  Ga4  1  0.23853700  0.23853700  0.00000000  1.0
  Ga  Ga5  1  0.76146300  0.00000000  0.00000000  1.0
  Pd  Pd6  1  0.33333300  0.66666700  0.00000000  1.0
  Pd  Pd7  1  0.66666700  0.33333300  0.00000000  1.0
  Pd  Pd8  1  0.00000000  0.00000000  0.50000000  1.0

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