Sr(Li2Au)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201166 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Sr(Li2Au)2

MP-ID

mp-3201166

Elements

Sites

Density

5.9071

g/cm³

Volume

143.17

Å³

Cell a

8.6354

Cell b

8.6354

Cell c

8.6354

α Angle

30.07

β Angle

30.07

γ Angle

30.07

Space Group

R-3m

Point Group

-3m

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
10.74	8.2390	3.0	(1,1,1)
21.57	4.1195	23.9	(2,2,2)
23.21	3.8324	5.9	(1,0,0)
24.04	3.7013	18.0	(0,1,1)
24.04	3.7013	36.0	(1,1,0)
27.14	3.2855	100.0	(2,1,1)
29.26	3.0518	6.6	(2,2,1)
32.61	2.7463	2.8	(3,3,3)
37.20	2.4168	44.8	(3,3,2)
40.27	2.2398	13.5	(1,-1,0)
40.27	2.2398	27.1	(1,0,-1)
43.41	2.0845	8.5	(4,3,3)
43.41	2.0845	4.3	(3,3,4)
43.96	2.0598	9.1	(4,4,4)
46.13	1.9677	13.8	(3,2,1)
46.13	1.9677	6.9	(2,3,1)
47.45	1.9162	3.1	(2,0,0)
47.45	1.9162	3.1	(0,2,0)
47.45	1.9162	3.1	(0,0,2)
49.24	1.8506	6.7	(0,2,2)
49.24	1.8506	6.7	(2,0,2)
49.24	1.8506	6.7	(2,2,0)
52.74	1.7357	2.2	(4,3,2)
52.74	1.7357	1.5	(3,4,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.48132

eV/atom

Energy/atom

-18.46167

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.4617

eV/atom

Volume/atom

20.45

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

Li · 0.571

Element Family

Alkali-AlkEarth

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.1194

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.541%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7075

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-52.647

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.536

Family

Li-rich Multi-Component

Matrix Element

Li · 0.571

Related Tasks

Related computation task IDs (1)

aaahadlu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201166

Reference Citation

The crystal structure and related material properties of Sr(Li2Au)2 were obtained from the Materials Project database (MP-ID: mp-3201166, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sr(Li2Au)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63536343
_cell_length_b   8.63536318
_cell_length_c   8.63536301
_cell_angle_alpha   30.06527955
_cell_angle_beta   30.06528340
_cell_angle_gamma   30.06528863
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr(Li2Au)2
_chemical_formula_sum   'Sr1 Li4 Au2'
_cell_volume   143.17351148
_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
  Sr  Sr0  1  0.00000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.43559723  0.43559723  0.43559723  1.0
  Li  Li2  1  0.14038713  0.14038713  0.14038713  1.0
  Li  Li3  1  0.56440277  0.56440277  0.56440277  1.0
  Li  Li4  1  0.85961287  0.85961287  0.85961287  1.0
  Au  Au5  1  0.75348885  0.75348885  0.75348885  1.0
  Au  Au6  1  0.24651115  0.24651115  0.24651115  1.0

Get direct link