YUPt4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3249808 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

YUPt4

MP-ID

mp-3249808

Elements

Sites

Density

15.7530

g/cm³

Volume

116.72

Å³

Cell a

5.2629

Cell b

5.2629

Cell c

5.6701

α Angle

90.00

β Angle

90.00

γ Angle

132.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
15.63	5.6701	6.6	(0,0,1)
18.45	4.8078	15.3	(1,-1,0)
22.73	3.9113	3.7	(1,0,0)
24.27	3.6670	9.3	(1,-1,1)
27.71	3.2196	1.6	(1,0,1)
31.56	2.8351	7.0	(0,0,2)
34.97	2.5659	39.8	(2,-1,0)
34.97	2.5659	39.8	(1,-2,0)
36.80	2.4421	27.8	(1,-1,2)
38.51	2.3377	18.8	(2,-1,1)
38.51	2.3377	18.8	(1,-2,1)
39.25	2.2955	100.0	(1,0,2)
40.77	2.2132	13.7	(2,-2,1)
42.21	2.1408	36.9	(1,1,0)
45.28	2.0028	1.1	(1,1,1)
46.43	1.9557	1.5	(2,0,0)
46.43	1.9557	1.5	(0,2,0)
49.29	1.8488	1.5	(2,0,1)
49.29	1.8488	1.5	(0,2,1)
49.73	1.8335	22.1	(2,-2,2)
51.99	1.7590	1.4	(1,-1,3)
52.14	1.7543	6.8	(3,-2,0)
53.65	1.7084	3.2	(1,1,2)
57.23	1.6098	7.9	(2,0,2)

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Energy Properties

Formation Energy/atom

-1.07741

eV/atom

Energy/atom

-52.11182

eV/atom

Energy above Hull

0.0058

eV/atom

Uncorrected Energy

-52.1118

eV/atom

Volume/atom

19.45

Å³

c/a Ratio

1.0774

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.2645

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.4180

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.991%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4643

smaller = more stable mixing

VEC

8.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.696

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.582

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.667

Related Tasks

Related computation task IDs (1)

aaahcxkq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249808

Reference Citation

The crystal structure and related material properties of YUPt4 were obtained from the Materials Project database (MP-ID: mp-3249808, 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_YUPt4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26289137
_cell_length_b   5.26289085
_cell_length_c   5.67013753
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   131.99661112
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YUPt4
_chemical_formula_sum   'Y1 U1 Pt4'
_cell_volume   116.71829848
_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
  Y  Y0  1  0.68995261  0.31004739  0.75000000  1.0
  U  U1  1  0.31213000  0.68787000  0.25000000  1.0
  Pt  Pt2  1  0.99567541  0.00432459  0.00155677  1.0
  Pt  Pt3  1  0.99567541  0.00432459  0.49844323  1.0
  Pt  Pt4  1  0.39175058  0.60824942  0.75000000  1.0
  Pt  Pt5  1  0.61481698  0.38518302  0.25000000  1.0

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