U2InPd2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-646426 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

U2InPd2

MP-ID

mp-646426

Elements

Sites

Density

11.9886

g/cm³

Volume

222.64

Å³

Cell a

7.6548

Cell b

7.6548

Cell c

3.7996

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
16.38	5.4128	4.7	(1,1,0)
23.24	3.8274	6.6	(2,0,0)
23.41	3.7996	1.8	(0,0,1)
26.03	3.4233	13.1	(2,1,0)
28.71	3.1099	4.9	(1,1,1)
33.10	2.7064	8.2	(2,2,0)
33.22	2.6965	29.9	(2,0,1)
35.29	2.5433	100.0	(2,1,1)
37.14	2.4207	35.8	(3,1,0)
42.58	2.1231	3.5	(3,2,0)
47.51	1.9137	3.3	(4,0,0)
47.88	1.8998	13.6	(0,0,2)
49.07	1.8566	9.9	(4,1,0)
49.16	1.8534	1.5	(3,2,1)
50.59	1.8043	8.3	(3,3,0)
53.54	1.7117	3.3	(4,2,0)
53.88	1.7017	1.5	(2,0,2)
55.05	1.6681	18.5	(4,1,1)
55.30	1.6612	3.8	(2,1,2)
56.46	1.6298	10.4	(3,3,1)
59.44	1.5550	3.1	(2,2,2)
62.11	1.4945	16.0	(3,1,2)
65.99	1.4158	1.9	(3,2,2)
67.03	1.3962	7.1	(5,1,1)

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Energy Properties

Formation Energy/atom

-0.29212

eV/atom

Energy/atom

-45.96883

eV/atom

Energy above Hull

0.1485

eV/atom

Uncorrected Energy

-7.3370

eV/atom

Volume/atom

22.26

Å³

c/a Ratio

0.4964

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.6063

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

U · 0.400

Element Family

Actinide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

2.9537

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.096%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3667

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.096

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.369

Family

U-rich Multi-Component

Matrix Element

U · 0.400

Related Tasks

Related computation task IDs (5)

aaadnckk aaadsofj aaaegacx aaaeuchn aaafskku

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-646426

Reference Citation

The crystal structure and related material properties of U2InPd2 were obtained from the Materials Project database (MP-ID: mp-646426, 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_U2InPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.65481600
_cell_length_b   7.65481600
_cell_length_c   3.79963700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2InPd2
_chemical_formula_sum   'U4 In2 Pd4'
_cell_volume   222.64431995
_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
  U  U0  1  0.32824500  0.82824500  0.50000000  1.0
  U  U1  1  0.67175500  0.17175500  0.50000000  1.0
  U  U2  1  0.82824500  0.67175500  0.50000000  1.0
  U  U3  1  0.17175500  0.32824500  0.50000000  1.0
  In  In4  1  0.00000000  0.00000000  0.00000000  1.0
  In  In5  1  0.50000000  0.50000000  0.00000000  1.0
  Pd  Pd6  1  0.36864800  0.13135200  0.00000000  1.0
  Pd  Pd7  1  0.13135200  0.63135200  0.00000000  1.0
  Pd  Pd8  1  0.86864800  0.36864800  0.00000000  1.0
  Pd  Pd9  1  0.63135200  0.86864800  0.00000000  1.0

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