Na4TlAu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-31470 · Space group: Fmmm (#69)

Materials Project API

Basic Information

Formula

Na4TlAu

MP-ID

mp-31470

Elements

Sites

Density

4.9241

g/cm³

Volume

332.71

Å³

Cell a

12.9263

Cell b

12.2172

Cell c

5.7587

α Angle

83.74

β Angle

69.97

γ Angle

26.29

Space Group

Fmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
7.43	11.8993	17.8	(1,1,0)
14.89	5.9496	26.2	(2,2,0)
18.65	4.7574	59.3	(1,1,1)
19.09	4.6482	100.0	(0,1,-1)
21.46	4.1413	4.6	(2,2,1)
22.41	3.9664	35.4	(3,3,0)
23.10	3.8498	26.2	(1,2,-1)
26.22	3.3990	6.0	(3,2,0)
31.32	2.8557	40.0	(2,0,1)
32.14	2.7850	39.9	(4,3,0)
32.33	2.7687	1.5	(0,1,1)
33.22	2.6967	30.6	(1,2,1)
35.01	2.5631	48.0	(3,4,-1)
35.56	2.5247	17.5	(2,0,2)
35.77	2.5102	12.2	(2,3,1)
36.38	2.4697	2.0	(1,-1,2)
36.50	2.4618	2.0	(1,3,-1)
37.03	2.4277	31.7	(1,1,2)
37.80	2.3799	8.4	(5,5,0)
37.82	2.3787	3.5	(2,2,2)
38.74	2.3241	7.5	(0,2,-2)
38.78	2.3222	10.0	(5,4,0)
39.70	2.2703	1.4	(3,4,1)
40.12	2.2478	14.0	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.20398

eV/atom

Energy/atom

-19.87414

eV/atom

Energy above Hull

0.0136

eV/atom

Uncorrected Energy

-2.0051

eV/atom

Volume/atom

27.73

Å³

c/a Ratio

0.4455

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

Na · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.0994

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.844%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6037

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.103

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.576

Family

Na-rich Multi-Component

Matrix Element

Na · 0.667

Related Tasks

Related computation task IDs (5)

aaadckjr aaadmzzg aaadtgmy aaaeufhb aaafxfln

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31470

Reference Citation

The crystal structure and related material properties of Na4TlAu were obtained from the Materials Project database (MP-ID: mp-31470, 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_Na4TlAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.92631198
_cell_length_b   12.21714907
_cell_length_c   5.75867636
_cell_angle_alpha   83.74468676
_cell_angle_beta   69.96958095
_cell_angle_gamma   26.28573229
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4TlAu
_chemical_formula_sum   'Na8 Tl2 Au2'
_cell_volume   332.71298088
_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
  Na  Na0  1  0.20549200  0.20549200  0.79450800  1.0
  Na  Na1  1  0.66377900  0.33622100  0.66377900  1.0
  Na  Na2  1  0.47070000  0.80463700  0.19536300  1.0
  Na  Na3  1  0.52930000  0.19536300  0.80463700  1.0
  Na  Na4  1  0.19536300  0.52930000  0.47070000  1.0
  Na  Na5  1  0.80463700  0.47070000  0.52930000  1.0
  Na  Na6  1  0.79450800  0.79450800  0.20549200  1.0
  Na  Na7  1  0.33622100  0.66377900  0.33622100  1.0
  Tl  Tl8  1  0.06629600  0.06629600  0.93370400  1.0
  Tl  Tl9  1  0.93370400  0.93370400  0.06629600  1.0
  Au  Au10  1  0.25000000  0.25000000  0.25000000  1.0
  Au  Au11  1  0.75000000  0.75000000  0.75000000  1.0

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