Li2AlPt

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30818 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Li2AlPt

MP-ID

mp-30818

Elements

Sites

Density

7.2469

g/cm³

Volume

54.06

Å³

Cell a

4.2443

Cell b

4.2443

Cell c

4.2443

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

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
25.71	3.4655	33.3	(0,1,0)
25.71	3.4655	100.0	(1,0,0)
29.77	3.0012	35.2	(1,0,1)
29.77	3.0012	17.6	(1,1,0)
42.60	2.1222	13.1	(1,-1,0)
42.60	2.1222	39.3	(0,1,-1)
42.60	2.1222	26.2	(1,0,-1)
50.42	1.8098	16.4	(1,-1,1)
50.42	1.8098	38.3	(2,0,1)
50.42	1.8098	10.9	(2,1,0)
52.84	1.7327	3.7	(0,2,0)
52.84	1.7327	7.4	(2,0,0)
52.84	1.7327	3.7	(2,2,2)
61.83	1.5006	8.8	(2,0,2)
61.83	1.5006	4.4	(2,2,0)
68.09	1.3770	4.5	(1,-2,0)
68.09	1.3770	6.7	(2,-1,0)
68.09	1.3770	6.7	(1,1,3)
68.09	1.3770	6.7	(2,3,2)
68.09	1.3770	2.2	(3,2,2)
70.11	1.3422	4.8	(2,-1,1)
70.11	1.3422	1.6	(1,3,2)
70.11	1.3422	8.0	(1,2,-1)
70.11	1.3422	3.2	(3,1,2)

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Energy Properties

Formation Energy/atom

-0.75436

eV/atom

Energy/atom

-16.50267

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.5027

eV/atom

Volume/atom

13.52

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

84.603

GPa

G_VRH

37.313

GPa

Young's Modulus E

97.592

GPa

Poisson Ratio ν

0.308

Pugh Ratio K/G

2.267

Vickers Hardness Est.

3.377

GPa

Ductility

Brittle

Anisotropy

2.043

Lame λ

59.728

GPa

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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.1398

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.876%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5375

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-60.013

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

Li-rich Multi-Component

Matrix Element

Li · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.0430

Homogeneous Poisson ν

0.3080

Debye Temperature

317.0

Sound Velocity

2,537.0

m/s

Homogeneity

0.3080

Related Tasks

Related computation task IDs (5)

aaadmivd aaadrnct aaaehcne aaaeuwmq aaafjjwz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30818

Reference Citation

The crystal structure and related material properties of Li2AlPt were obtained from the Materials Project database (MP-ID: mp-30818, 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_Li2AlPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24433025
_cell_length_b   4.24433111
_cell_length_c   4.24433089
_cell_angle_alpha   60.00000961
_cell_angle_beta   60.00000292
_cell_angle_gamma   60.00002219
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2AlPt
_chemical_formula_sum   'Li2 Al1 Pt1'
_cell_volume   54.06457296
_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  0.25000000  0.25000000  0.25000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.50000000  1.0
  Al  Al2  1  0.00000000  -0.00000000  -0.00000000  1.0
  Pt  Pt3  1  0.75000000  0.75000000  0.75000000  1.0

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