Na2ZnAg3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202085 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Na2ZnAg3

MP-ID

mp-3202085

Elements

Sites

Density

6.0530

g/cm³

Volume

119.33

Å³

Cell a

5.6487

Cell b

5.4116

Cell c

5.6487

α Angle

58.54

β Angle

60.00

γ Angle

58.54

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
19.40	4.5765	100.0	(1,0,0)
20.57	4.3186	70.5	(0,1,0)
22.78	3.9038	5.1	(1,1,0)
33.17	2.7006	9.6	(1,-1,0)
37.42	2.4035	50.8	(2,1,0)
37.42	2.4035	25.4	(2,1,2)
38.07	2.3637	12.8	(1,1,-1)
38.07	2.3637	63.8	(2,0,1)
39.35	2.2898	35.2	(1,2,0)
39.38	2.2883	40.8	(0,0,2)
39.38	2.2883	81.5	(2,0,0)
41.84	2.1593	33.8	(0,2,0)
46.53	1.9519	57.6	(2,2,0)
49.82	1.8304	16.1	(2,0,-1)
51.37	1.7787	11.5	(2,-1,0)
51.37	1.7787	5.8	(2,3,2)
52.89	1.7311	4.5	(0,2,-1)
52.89	1.7311	2.3	(1,-2,0)
57.38	1.6058	1.2	(1,1,-2)
57.38	1.6058	2.4	(2,-1,-1)
60.71	1.5255	6.0	(0,0,3)
60.71	1.5255	12.0	(0,2,3)
61.62	1.5051	17.4	(2,2,-1)
62.98	1.4759	5.0	(2,3,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.08703

eV/atom

Energy/atom

-13.43813

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.4381

eV/atom

Volume/atom

19.89

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Ag · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.2117

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.608%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4494

smaller = more stable mixing

VEC

7.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.027

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.630

Family

Ag-rich Multi-Component

Matrix Element

Ag · 0.500

Related Tasks

Related computation task IDs (1)

aaahaevd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202085

Reference Citation

The crystal structure and related material properties of Na2ZnAg3 were obtained from the Materials Project database (MP-ID: mp-3202085, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Na2ZnAg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64868753
_cell_length_b   5.41163166
_cell_length_c   5.64868768
_cell_angle_alpha   58.54005493
_cell_angle_beta   60.00000463
_cell_angle_gamma   58.54004979
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ZnAg3
_chemical_formula_sum   'Na2 Zn1 Ag3'
_cell_volume   119.33384837
_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  0.50076058  0.49771827  0.50076058  1.0
  Na  Na1  1  0.74923942  0.75228173  0.74923942  1.0
  Zn  Zn2  1  0.12500000  0.62500000  0.12500000  1.0
  Ag  Ag3  1  0.62500000  0.12500000  0.12500000  1.0
  Ag  Ag4  1  0.12500000  0.12500000  0.12500000  1.0
  Ag  Ag5  1  0.12500000  0.12500000  0.62500000  1.0

Get direct link