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NaZn4As3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078703 · Space group: R-3m (#166)

Basic Information

Formula
NaZn4As3
MP-ID
mp-1078703
Elements
3
Sites
8
Density
5.0530
g/cm³
Volume
167.40
ų
Cell a
4.1992
Å
Cell b
4.1992
Å
Cell c
11.2270
Å
α Angle
79.22
°
β Angle
79.22
°
γ Angle
60.00
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
8.07 10.9622 54.0 (0,0,1)
16.17 5.4811 12.7 (0,0,2)
24.36 3.6541 42.7 (0,0,3)
24.63 3.6145 17.7 (1,1,1)
24.63 3.6145 35.4 (1,0,0)
25.08 3.5508 23.1 (1,1,0)
26.81 3.3258 56.4 (1,1,2)
28.04 3.1825 24.0 (1,1,-1)
31.10 2.8757 1.5 (1,1,3)
31.10 2.8757 3.1 (1,0,-2)
32.68 2.7405 1.4 (0,0,4)
36.85 2.4392 35.6 (1,1,4)
36.85 2.4392 71.3 (1,0,-3)
41.17 2.1924 18.0 (0,0,5)
43.08 2.0996 100.0 (2,1,1)
43.08 2.0996 50.0 (1,-1,0)
43.58 2.0767 21.7 (1,1,5)
43.58 2.0767 43.3 (1,0,-4)
43.91 2.0621 3.9 (2,1,2)
43.91 2.0621 1.9 (1,-1,1)
46.00 1.9732 10.4 (1,0,5)
46.00 1.9732 5.2 (1,1,-4)
46.31 1.9607 3.4 (2,1,3)
46.31 1.9607 1.7 (1,-1,2)
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Energy Properties

Formation Energy/atom
-0.25413
eV/atom
Energy/atom
-2.80302
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-2.8030
eV/atom
Volume/atom
20.92
ų
c/a Ratio
2.6736

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9743
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1005
J/mol·K
Ω Parameter
1.0286
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.306%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3979
smaller = more stable mixing
VEC
7.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.312
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8869
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.615
Family
Zn-based Alloy
Matrix Element
Zn · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1078703
Reference Citation

The crystal structure and related material properties of NaZn4As3 were obtained from the Materials Project database (MP-ID: mp-1078703, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_NaZn4As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19915109
_cell_length_b   4.19915109
_cell_length_c   11.22703913
_cell_angle_alpha   79.22161327
_cell_angle_beta   79.22161327
_cell_angle_gamma   59.99998281
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZn4As3
_chemical_formula_sum   'Na1 Zn4 As3'
_cell_volume   167.39765858
_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  0.50000000  0.50000000  0.50000000  1.0
  Zn  Zn1  1  0.90820300  0.90820300  0.27539100  1.0
  Zn  Zn2  1  0.09179700  0.09179700  0.72460900  1.0
  Zn  Zn3  1  0.69929000  0.69929000  0.90213000  1.0
  Zn  Zn4  1  0.30071000  0.30071000  0.09787000  1.0
  As  As5  1  0.77465800  0.77465800  0.67602600  1.0
  As  As6  1  0.22534200  0.22534200  0.32397400  1.0
  As  As7  1  0.00000000  0.00000000  0.00000000  1.0
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