Li2PAu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201075 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Li2PAu

MP-ID

mp-3201075

Elements

Sites

Density

6.5698

g/cm³

Volume

122.24

Å³

Cell a

4.2710

Cell b

4.2710

Cell c

7.7383

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
22.99	3.8691	61.0	(0,0,0,2)
24.06	3.6988	100.0	(1,0,-1,0)
26.71	3.3371	2.8	(1,0,-1,1)
33.52	2.6736	96.9	(1,0,-1,2)
42.32	2.1355	14.2	(1,1,-2,0)
42.32	2.1355	28.3	(2,-1,-1,0)
42.74	2.1158	1.2	(1,0,-1,3)
46.97	1.9346	9.2	(0,0,0,4)
48.70	1.8696	33.0	(1,1,-2,2)
48.70	1.8696	16.5	(2,-1,-1,2)
49.27	1.8494	5.2	(0,2,-2,0)
49.27	1.8494	10.3	(2,0,-2,0)
53.45	1.7143	26.5	(1,0,-1,4)
55.04	1.6686	8.1	(0,2,-2,2)
55.04	1.6686	16.2	(2,0,-2,2)
65.05	1.4337	21.0	(2,-1,-1,4)
66.93	1.3980	6.3	(2,1,-3,0)
66.93	1.3980	4.2	(3,-1,-2,0)
66.93	1.3980	2.1	(3,-2,-1,0)
70.44	1.3368	3.9	(0,2,-2,4)
70.44	1.3368	7.9	(2,0,-2,4)
71.80	1.3148	7.5	(2,1,-3,2)
71.80	1.3148	11.2	(3,-1,-2,2)
71.80	1.3148	3.7	(3,-2,-1,2)

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Energy Properties

Formation Energy/atom

-0.66243

eV/atom

Energy/atom

-16.75254

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.7525

eV/atom

Volume/atom

15.28

Å³

c/a Ratio

1.8118

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.250

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

0.0593

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.432%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7035

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-93.402

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Interstitial Alloy

Matrix Element

Li · 0.500

Related Tasks

Related computation task IDs (1)

aaahadih

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201075

Reference Citation

The crystal structure and related material properties of Li2PAu were obtained from the Materials Project database (MP-ID: mp-3201075, 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_Li2PAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27095196
_cell_length_b   4.27095245
_cell_length_c   7.73828099
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998874
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2PAu
_chemical_formula_sum   'Li4 P2 Au2'
_cell_volume   122.24316887
_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  0.33333300  0.66666700  0.41619608  1.0
  Li  Li1  1  0.33333300  0.66666700  0.08175401  1.0
  Li  Li2  1  0.66666700  0.33333300  0.91824599  1.0
  Li  Li3  1  0.66666700  0.33333300  0.58380392  1.0
  P  P4  1  0.33333300  0.66666700  0.74942442  1.0
  P  P5  1  0.66666700  0.33333300  0.25057558  1.0
  Au  Au6  1  0.00000000  0.00000000  0.75125851  1.0
  Au  Au7  1  0.00000000  0.00000000  0.24874149  1.0

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