AcLaAu4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3247660 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

AcLaAu4

MP-ID

mp-3247660

Elements

Sites

Density

12.6657

g/cm³

Volume

151.27

Å³

Cell a

6.1216

Cell b

6.1216

Cell c

6.1216

α Angle

134.07

β Angle

102.71

γ Angle

94.84

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
15.77	5.6184	2.1	(0,1,-1)
21.94	4.0511	1.7	(0,0,1)
21.94	4.0511	1.7	(1,-1,0)
23.27	3.8229	17.0	(1,-1,1)
30.88	2.8961	2.9	(1,1,-2)
31.86	2.8092	49.2	(0,2,-2)
31.87	2.8080	100.0	(2,-1,0)
34.54	2.5971	1.5	(1,2,-2)
36.90	2.4359	3.4	(1,-2,2)
37.63	2.3906	37.7	(2,1,-2)
37.63	2.3906	37.7	(1,2,-1)
37.66	2.3883	38.1	(1,-1,-1)
44.71	2.0269	13.3	(1,2,-3)
44.74	2.0255	6.4	(0,0,2)
45.92	1.9761	1.7	(2,0,1)
47.57	1.9114	17.9	(2,-2,2)
50.10	1.8209	14.0	(1,3,-3)
50.13	1.8196	7.0	(1,1,-3)
50.13	1.8196	21.1	(3,-1,-1)
53.75	1.7054	2.4	(0,1,-3)
60.81	1.5233	2.6	(1,3,-4)
62.18	1.4929	8.0	(0,3,-4)
62.18	1.4929	24.0	(1,-4,3)
62.21	1.4923	16.2	(1,-1,3)

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Energy Properties

Formation Energy/atom

-0.91036

eV/atom

Energy/atom

-51.03072

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-51.0307

eV/atom

Volume/atom

25.21

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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 · 0.667

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

0.3867

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.933%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6788

smaller = more stable mixing

VEC

8.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.446

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.751

Family

Au-rich Multi-Component

Matrix Element

Au · 0.667

Related Tasks

Related computation task IDs (1)

aaahcuga

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247660

Reference Citation

The crystal structure and related material properties of AcLaAu4 were obtained from the Materials Project database (MP-ID: mp-3247660, 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_AcLaAu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12154719
_cell_length_b   6.12154718
_cell_length_c   6.12154754
_cell_angle_alpha   134.07190972
_cell_angle_beta   102.71018882
_cell_angle_gamma   94.84265585
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcLaAu4
_chemical_formula_sum   'Ac1 La1 Au4'
_cell_volume   151.26521603
_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  0.23864669  0.48864669  0.75000000  1.0
  La  La1  1  0.76097482  0.51097482  0.25000000  1.0
  Au  Au2  1  0.35499084  0.83375447  0.52123638  1.0
  Au  Au3  1  0.66186791  0.16643428  0.49543263  1.0
  Au  Au4  1  0.17100264  0.16643428  0.00456737  1.0
  Au  Au5  1  0.81251809  0.83375447  0.97876362  1.0

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