Na2LiTa

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631339 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Na2LiTa

MP-ID

mp-631339

Elements

Sites

Density

4.2292

g/cm³

Volume

91.83

Å³

Cell a

5.0640

Cell b

5.0640

Cell c

5.0640

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

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 15)

2θ	d (Å)	I	hkl
21.49	4.1347	100.0	(1,1,1)
24.87	3.5808	66.2	(1,1,0)
35.45	2.5320	96.4	(2,1,1)
41.84	2.1593	54.7	(2,2,1)
43.79	2.0674	19.9	(2,2,2)
51.01	1.7904	17.0	(2,2,0)
55.97	1.6430	23.8	(3,2,2)
57.56	1.6014	26.9	(3,2,1)
63.65	1.4619	34.5	(3,3,2)
68.02	1.3783	18.0	(3,3,3)
75.03	1.2660	10.5	(4,2,2)
79.11	1.2105	18.0	(4,3,2)
80.46	1.1936	13.0	(4,1,1)
85.82	1.1323	14.8	(4,3,1)
89.80	1.0921	7.0	(4,4,3)

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Energy Properties

Formation Energy/atom

1.23316

eV/atom

Energy/atom

-13.29356

eV/atom

Energy above Hull

1.2332

eV/atom

Uncorrected Energy

-2.8698

eV/atom

Volume/atom

22.96

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.2871

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035800

μB/Å³

Elastic Properties

K_VRH

17.782

GPa

G_VRH

5.998

GPa

Young's Modulus E

16.175

GPa

Poisson Ratio ν

0.348

Pugh Ratio K/G

2.965

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

6.656

Lame λ

13.783

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 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

1.0978

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.117%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2405

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

8.830

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Na-rich Multi-Component

Matrix Element

Na · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

6.6560

Homogeneous Poisson ν

0.3480

Debye Temperature

140.2

Sound Velocity

1,338.7

m/s

Homogeneity

0.3480

Related Tasks

Related computation task IDs (2)

aaabxnar aaaddaew

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631339

Reference Citation

The crystal structure and related material properties of Na2LiTa were obtained from the Materials Project database (MP-ID: mp-631339, 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_Na2LiTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06399613
_cell_length_b   5.06399613
_cell_length_c   5.06399613
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiTa
_chemical_formula_sum   'Na2 Li1 Ta1'
_cell_volume   91.82587941
_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
  Na  Na0  1  0.00000000  0.00000000  0.00000000  1.0
  Na  Na1  1  0.75000000  0.75000000  0.75000000  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Ta  Ta3  1  0.25000000  0.25000000  0.25000000  1.0

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