LiAlPt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025063 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

LiAlPt

MP-ID

mp-1025063

Elements

Sites

Density

9.3602

g/cm³

Volume

81.25

Å³

Cell a

4.1578

Cell b

4.1578

Cell c

5.4273

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

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
24.73	3.6008	50.0	(1,-1,0,0)
24.73	3.6008	100.0	(1,0,-1,0)
29.78	3.0005	2.3	(1,0,-1,1)
33.01	2.7137	19.9	(0,0,0,2)
41.68	2.1671	36.1	(1,-1,0,2)
41.68	2.1671	72.2	(1,0,-1,2)
43.53	2.0789	37.0	(2,-1,-1,0)
43.53	2.0789	18.5	(1,1,-2,0)
50.71	1.8004	7.4	(2,-2,0,0)
50.71	1.8004	14.8	(2,0,-2,0)
55.70	1.6503	28.0	(2,-1,-1,2)
61.84	1.5002	11.4	(2,-2,0,2)
61.84	1.5002	22.8	(2,0,-2,2)
69.01	1.3610	6.0	(3,-2,-1,0)
69.01	1.3610	6.0	(3,-1,-2,0)
69.01	1.3610	6.0	(2,1,-3,0)
69.25	1.3568	4.7	(0,0,0,4)
74.77	1.2697	14.3	(1,0,-1,4)
78.65	1.2165	11.5	(3,-2,-1,2)
78.65	1.2165	11.5	(3,-1,-2,2)
78.65	1.2165	11.5	(2,1,-3,2)
79.93	1.2003	3.2	(3,-3,0,0)
79.93	1.2003	6.4	(3,0,-3,0)
85.45	1.1362	11.0	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

-0.79456

eV/atom

Energy/atom

-20.99673

eV/atom

Energy above Hull

0.1002

eV/atom

Uncorrected Energy

-4.6295

eV/atom

Volume/atom

13.54

Å³

c/a Ratio

1.3053

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 · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.1648

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.758%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5308

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-63.345

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.363

Family

Li-rich Multi-Component

Matrix Element

Li · 0.333

Related Tasks

Related computation task IDs (1)

aaadbsdl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025063

Reference Citation

The crystal structure and related material properties of LiAlPt were obtained from the Materials Project database (MP-ID: mp-1025063, 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_LiAlPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15779467
_cell_length_b   4.15779467
_cell_length_c   5.42731600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001064
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAlPt
_chemical_formula_sum   'Li2 Al2 Pt2'
_cell_volume   81.25344248
_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  0.75000000  1.0
  Li  Li1  1  0.66666700  0.33333300  0.25000000  1.0
  Al  Al2  1  0.33333300  0.66666700  0.25000000  1.0
  Al  Al3  1  0.66666700  0.33333300  0.75000000  1.0
  Pt  Pt4  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt5  1  0.00000000  0.00000000  0.50000000  1.0

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