La3ErAu5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292017 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

La3ErAu5

MP-ID

mp-3292017

Elements

Sites

Density

11.5899

g/cm³

Volume

449.54

Å³

Cell a

8.2557

Cell b

8.2557

Cell c

8.2557

α Angle

66.00

β Angle

66.00

γ Angle

66.00

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
12.26	7.2199	2.3	(0,1,0)
12.26	7.2199	1.1	(1,0,0)
13.80	6.4186	1.9	(1,1,1)
14.63	6.0551	3.2	(1,1,0)
19.74	4.4964	2.8	(1,0,-1)
19.74	4.4964	1.4	(1,-1,0)
21.70	4.0948	1.2	(2,1,1)
23.31	3.8168	1.6	(1,1,-1)
23.31	3.8168	3.1	(1,-1,1)
24.17	3.6827	3.7	(2,1,0)
24.17	3.6827	1.9	(2,0,1)
24.66	3.6100	1.6	(2,0,0)
25.81	3.4522	2.2	(2,2,1)
27.80	3.2093	5.5	(2,2,2)
29.50	3.0275	2.1	(2,2,0)
29.50	3.0275	4.3	(2,0,2)
30.73	2.9098	10.7	(2,0,-1)
30.73	2.9098	5.7	(2,-1,0)
31.79	2.8150	8.0	(2,1,-1)
31.79	2.8150	15.9	(2,-1,1)
32.70	2.7382	1.9	(3,1,1)
34.33	2.6122	46.4	(2,3,1)
34.33	2.6122	100.0	(3,2,1)
34.55	2.5960	43.3	(1,1,-2)

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Energy Properties

Formation Energy/atom

-0.95930

eV/atom

Energy/atom

-42.74648

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.7465

eV/atom

Volume/atom

24.97

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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 · 0.556

Element Family

5d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.2563

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.336%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6993

smaller = more stable mixing

VEC

8.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.744

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.708

Family

Au-rich Multi-Component

Matrix Element

Au · 0.556

Related Tasks

Related computation task IDs (1)

aaahfhwb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292017

Reference Citation

The crystal structure and related material properties of La3ErAu5 were obtained from the Materials Project database (MP-ID: mp-3292017, 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_La3ErAu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.25565235
_cell_length_b   8.25565334
_cell_length_c   8.25565337
_cell_angle_alpha   66.00146086
_cell_angle_beta   66.00146143
_cell_angle_gamma   66.00143904
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3ErAu5
_chemical_formula_sum   'La6 Er2 Au10'
_cell_volume   449.54049284
_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
  La  La0  1  0.89120478  0.18659845  0.62285942  1.0
  La  La1  1  0.62285942  0.89120478  0.18659845  1.0
  La  La2  1  0.18659845  0.62285942  0.89120478  1.0
  La  La3  1  0.10879522  0.81340155  0.37714058  1.0
  La  La4  1  0.37714058  0.10879522  0.81340155  1.0
  La  La5  1  0.81340155  0.37714058  0.10879522  1.0
  Er  Er6  1  0.65716748  0.65716748  0.65716748  1.0
  Er  Er7  1  0.34283252  0.34283252  0.34283252  1.0
  Au  Au8  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au9  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au10  1  0.80332230  0.80332230  0.80332230  1.0
  Au  Au11  1  0.19667770  0.19667770  0.19667770  1.0
  Au  Au12  1  0.94114703  0.54412406  0.32443500  1.0
  Au  Au13  1  0.32443500  0.94114703  0.54412406  1.0
  Au  Au14  1  0.54412406  0.32443500  0.94114703  1.0
  Au  Au15  1  0.05885297  0.45587594  0.67556500  1.0
  Au  Au16  1  0.67556500  0.05885297  0.45587594  1.0
  Au  Au17  1  0.45587594  0.67556500  0.05885297  1.0

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