LaPt2Au3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3246647 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

LaPt2Au3

MP-ID

mp-3246647

Elements

Sites

Density

15.9357

g/cm³

Volume

116.70

Å³

Cell a

5.4748

Cell b

5.4748

Cell c

5.4748

α Angle

119.97

β Angle

119.25

γ Angle

90.68

Space Group

Imm2

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
19.75	4.4944	16.7	(1,0,0)
19.89	4.4628	15.5	(1,0,-1)
22.84	3.8939	1.3	(0,0,1)
32.34	2.7682	11.9	(1,-1,1)
32.70	2.7388	9.7	(1,-1,-1)
32.72	2.7371	42.3	(1,1,-2)
38.26	2.3524	47.2	(0,1,-2)
38.26	2.3524	47.2	(2,-1,0)
38.49	2.3388	100.0	(1,0,-2)
38.68	2.3278	46.6	(2,1,-1)
38.76	2.3233	48.1	(2,1,-2)
40.13	2.2472	68.6	(2,0,0)
40.42	2.2314	63.5	(2,0,-2)
46.65	1.9469	7.1	(0,0,2)
46.65	1.9469	7.1	(2,-2,0)
47.24	1.9242	6.9	(2,2,-2)
50.88	1.7946	1.5	(2,-1,1)
51.34	1.7796	1.7	(1,2,-3)
51.44	1.7766	1.3	(2,-1,-2)
51.53	1.7737	3.3	(2,1,-3)
57.92	1.5922	8.4	(0,2,-3)
58.37	1.5809	6.1	(2,0,-3)
58.37	1.5809	2.0	(1,-3,0)
58.41	1.5800	3.8	(3,1,-1)

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Energy Properties

Formation Energy/atom

-0.72191

eV/atom

Energy/atom

-48.13443

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-48.1344

eV/atom

Volume/atom

19.45

Å³

c/a Ratio

1.0000

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.2699

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.179%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5113

smaller = more stable mixing

VEC

9.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.223

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.683

Family

Au-rich Multi-Component

Matrix Element

Au · 0.500

Related Tasks

Related computation task IDs (1)

aaahcstb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246647

Reference Citation

The crystal structure and related material properties of LaPt2Au3 were obtained from the Materials Project database (MP-ID: mp-3246647, 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_LaPt2Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47479374
_cell_length_b   5.47479355
_cell_length_c   5.47479393
_cell_angle_alpha   119.96594270
_cell_angle_beta   119.25470357
_cell_angle_gamma   90.67736524
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaPt2Au3
_chemical_formula_sum   'La1 Pt2 Au3'
_cell_volume   116.70388002
_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
  La  La0  1  0.00600846  0.00600846  0.00000000  1.0
  Pt  Pt1  1  0.12518473  0.37426933  0.75091540  1.0
  Pt  Pt2  1  0.62335493  0.37426933  0.24908460  1.0
  Au  Au3  1  0.62315195  0.87182241  0.24867046  1.0
  Au  Au4  1  0.62315195  0.37448049  0.75132954  1.0
  Au  Au5  1  0.24914997  0.74914997  0.50000000  1.0

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