Na2TiAu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631554 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Na2TiAu

MP-ID

mp-631554

Elements

Sites

Density

5.8460

g/cm³

Volume

82.60

Å³

Cell a

4.8885

Cell b

4.8885

Cell c

4.8885

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

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 14)

2θ	d (Å)	I	hkl
22.27	3.9914	59.2	(1,1,1)
25.77	3.4567	55.5	(1,1,0)
36.77	2.4442	100.0	(2,1,1)
43.41	2.0845	34.0	(2,2,1)
45.45	1.9957	16.5	(2,2,2)
52.98	1.7283	17.1	(2,2,0)
58.17	1.5860	14.9	(3,2,2)
59.83	1.5459	22.1	(3,2,1)
66.23	1.4112	34.4	(3,3,2)
70.82	1.3305	11.4	(3,3,3)
78.22	1.2221	10.6	(4,2,2)
82.56	1.1686	11.9	(4,3,2)
83.99	1.1522	11.4	(4,3,3)
89.70	1.0931	15.5	(4,3,1)

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Energy Properties

Formation Energy/atom

0.54855

eV/atom

Energy/atom

-17.11422

eV/atom

Energy above Hull

0.8260

eV/atom

Uncorrected Energy

-2.8869

eV/atom

Volume/atom

20.65

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2152

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002610

μB/Å³

Elastic Properties

K_VRH

37.563

GPa

G_VRH

-23.148

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.888

Pugh Ratio K/G

-1.623

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-6.303

Lame λ

52.995

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

0.2358

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.234%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6580

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.849

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

-6.3030

Homogeneous Poisson ν

0.8880

Homogeneity

0.8880

Related Tasks

Related computation task IDs (5)

aaadoayd aaadwpuu aaadyjjw aaaetdfh aaafjdcj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631554

Reference Citation

The crystal structure and related material properties of Na2TiAu were obtained from the Materials Project database (MP-ID: mp-631554, 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_Na2TiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88847808
_cell_length_b   4.88847808
_cell_length_c   4.88847808
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiAu
_chemical_formula_sum   'Na2 Ti1 Au1'
_cell_volume   82.60493971
_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  0.75000000  0.75000000  0.75000000  1.0
  Na  Na1  1  0.25000000  0.25000000  0.25000000  1.0
  Ti  Ti2  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au3  1  0.00000000  0.00000000  0.00000000  1.0

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