Li5AuO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780960 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Li5AuO4

MP-ID

mp-780960

Elements

Sites

Density

4.5895

g/cm³

Volume

213.96

Å³

Cell a

4.7799

Cell b

4.7804

Cell c

10.0522

α Angle

100.76

β Angle

100.52

γ Angle

102.80

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
18.48	4.8010	95.7	(0,0,2)
19.59	4.5321	59.6	(1,0,0)
19.59	4.5312	58.8	(0,1,-1)
19.60	4.5290	59.4	(0,1,0)
19.61	4.5272	58.9	(1,0,-1)
23.58	3.7723	38.5	(1,0,1)
23.60	3.7702	37.9	(0,1,-2)
23.62	3.7665	38.5	(0,1,1)
23.64	3.7638	37.6	(1,0,-2)
25.56	3.4847	100.0	(1,-1,1)
25.61	3.4783	99.8	(1,-1,-1)
30.11	2.9676	21.4	(1,0,2)
30.13	2.9658	20.7	(0,1,-3)
30.16	2.9628	21.1	(0,1,2)
30.19	2.9607	20.6	(1,0,-3)
31.40	2.8488	81.0	(1,1,0)
31.42	2.8474	37.0	(1,1,-2)
36.93	2.4339	16.1	(1,-1,3)
37.04	2.4273	16.0	(1,-1,-3)
37.46	2.4005	16.5	(0,0,4)
38.02	2.3668	11.6	(1,0,3)
38.04	2.3655	11.6	(0,1,-4)
38.08	2.3633	11.6	(0,1,3)
38.10	2.3619	11.6	(1,0,-4)

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Energy Properties

Formation Energy/atom

1.02183

eV/atom

Energy/atom

-2.23921

eV/atom

Energy above Hull

2.8273

eV/atom

Uncorrected Energy

-1.9644

eV/atom

Volume/atom

10.70

Å³

c/a Ratio

2.1030

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9943

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9433

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8430

J/mol·K

Ω Parameter

0.1861

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.879%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1681

smaller = more stable mixing

VEC

3.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.123

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8587

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.277

Family

Li-rich Multi-Component

Matrix Element

Li · 0.500

Related Tasks

Related computation task IDs (2)

aaabslgy aaabwbio

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780960

Reference Citation

The crystal structure and related material properties of Li5AuO4 were obtained from the Materials Project database (MP-ID: mp-780960, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li5AuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77990200
_cell_length_b   4.78043213
_cell_length_c   10.05215083
_cell_angle_alpha   100.75719938
_cell_angle_beta   100.51812178
_cell_angle_gamma   102.79774394
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5AuO4
_chemical_formula_sum   'Li10 Au2 O8'
_cell_volume   213.95601535
_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
  Li  Li0  1  0.00030800  0.99695000  0.99979500  1.0
  Li  Li1  1  0.81087500  0.31147700  0.79225700  1.0
  Li  Li2  1  0.68331600  0.18867500  0.21037200  1.0
  Li  Li3  1  0.57484200  0.57999200  0.28219700  1.0
  Li  Li4  1  0.05834600  0.06365100  0.29210900  1.0
  Li  Li5  1  0.42416700  0.42163900  0.71652900  1.0
  Li  Li6  1  0.93833400  0.93616200  0.70988800  1.0
  Li  Li7  1  0.75554200  0.24996800  0.49868400  1.0
  Li  Li8  1  0.17638300  0.68022100  0.21555100  1.0
  Li  Li9  1  0.32859500  0.82464900  0.78178300  1.0
  Au  Au10  1  0.24818900  0.75037900  0.50049500  1.0
  Au  Au11  1  0.49782200  0.50006700  0.00036000  1.0
  O  O12  1  0.71385500  0.22466200  0.35318300  1.0
  O  O13  1  0.78119600  0.28304200  0.64727600  1.0
  O  O14  1  0.97046400  0.96358300  0.85340200  1.0
  O  O15  1  0.03024000  0.03074200  0.14799700  1.0
  O  O16  1  0.52214200  0.52947100  0.14750500  1.0
  O  O17  1  0.47088000  0.47479100  0.85294800  1.0
  O  O18  1  0.22307500  0.72435100  0.35301500  1.0
  O  O19  1  0.27843100  0.77310500  0.64776400  1.0

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