LiBeAu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-982974 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiBeAu2

MP-ID

mp-982974

Elements

Sites

Density

12.7765

g/cm³

Volume

53.27

Å³

Cell a

4.2235

Cell b

4.2235

Cell c

4.2235

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 6)

2θ	d (Å)	I	hkl
29.92	2.9865	100.0	(1,1,0)
42.82	2.1118	86.3	(2,1,1)
53.12	1.7242	27.7	(2,2,2)
62.17	1.4932	14.5	(2,2,0)
70.51	1.3356	36.2	(3,2,1)
78.44	1.2192	30.4	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.33342

eV/atom

Energy/atom

-3.38244

eV/atom

Energy above Hull

0.0058

eV/atom

Uncorrected Energy

-27.3229

eV/atom

Volume/atom

13.32

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

105.456

GPa

G_VRH

34.740

GPa

Young's Modulus E

93.908

GPa

Poisson Ratio ν

0.352

Pugh Ratio K/G

3.036

Vickers Hardness Est.

1.347

GPa

Ductility

Brittle

Anisotropy

0.689

Lame λ

82.296

GPa

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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.1700

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.132%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6660

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-59.577

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.670

Family

Au-rich Multi-Component

Matrix Element

Au · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6890

Homogeneous Poisson ν

0.3520

Debye Temperature

232.8

Sound Velocity

1,854.3

m/s

Homogeneity

0.3520

Related Tasks

Related computation task IDs (1)

aaaehfdh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982974

Reference Citation

The crystal structure and related material properties of LiBeAu2 were obtained from the Materials Project database (MP-ID: mp-982974, 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_LiBeAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22349191
_cell_length_b   4.22349191
_cell_length_c   4.22349191
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBeAu2
_chemical_formula_sum   'Li1 Be1 Au2'
_cell_volume   53.27212270
_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
  Li  Li0  1  0.75000100  0.75000100  0.75000100  1.0
  Be  Be1  1  0.25000000  0.25000000  0.25000000  1.0
  Au  Au2  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au3  1  -0.00000000  0.00000000  0.00000000  1.0

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