AcPt2Au3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3248749 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

AcPt2Au3

MP-ID

mp-3248749

Elements

Sites

Density

16.5890

g/cm³

Volume

120.93

Å³

Cell a

5.5424

Cell b

5.5424

Cell c

5.5424

α Angle

120.15

β Angle

119.24

γ Angle

90.53

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
19.50	4.5526	5.3	(1,0,0)
19.68	4.5115	4.9	(1,0,-1)
31.93	2.8030	16.0	(1,-1,1)
32.31	2.7710	29.0	(1,1,-2)
32.31	2.7710	29.0	(1,1,0)
32.38	2.7649	13.5	(1,-1,-1)
37.79	2.3809	100.0	(2,-1,0)
38.08	2.3632	51.8	(1,0,-2)
38.08	2.3632	51.8	(0,1,1)
38.15	2.3591	50.0	(2,1,-1)
38.25	2.3533	24.9	(2,1,-2)
38.25	2.3533	24.9	(1,2,-1)
39.59	2.2763	59.7	(2,0,0)
39.97	2.2557	28.0	(2,0,-2)
39.97	2.2557	28.0	(0,2,0)
46.11	1.9684	8.1	(0,0,2)
46.56	1.9504	4.1	(2,2,-2)
57.14	1.6121	11.9	(0,2,-3)
57.57	1.6010	5.5	(3,1,-1)
57.71	1.5975	5.7	(2,0,-3)
57.71	1.5975	5.7	(0,2,1)
57.86	1.5938	3.0	(3,1,-3)
57.86	1.5938	3.0	(1,3,-1)
61.01	1.5186	26.7	(0,1,-3)

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Energy Properties

Formation Energy/atom

-0.69912

eV/atom

Energy/atom

-54.59375

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-54.5938

eV/atom

Volume/atom

20.15

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

0.7918

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

9.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.656

Family

Au-rich Multi-Component

Matrix Element

Au · 0.500

Related Tasks

Related computation task IDs (1)

aaahcvvx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248749

Reference Citation

The crystal structure and related material properties of AcPt2Au3 were obtained from the Materials Project database (MP-ID: mp-3248749, 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_AcPt2Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54238949
_cell_length_b   5.54238861
_cell_length_c   5.54238952
_cell_angle_alpha   120.15075577
_cell_angle_beta   119.23876661
_cell_angle_gamma   90.53130907
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcPt2Au3
_chemical_formula_sum   'Ac1 Pt2 Au3'
_cell_volume   120.92634328
_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
  Ac  Ac0  1  0.00434194  0.00434194  0.00000000  1.0
  Pt  Pt1  1  0.62362350  0.37442570  0.24919781  1.0
  Pt  Pt2  1  0.12522889  0.37442570  0.75080219  1.0
  Au  Au3  1  0.62243974  0.37407901  0.75163927  1.0
  Au  Au4  1  0.62243974  0.87080147  0.24836073  1.0
  Au  Au5  1  0.25192617  0.75192617  0.50000000  1.0

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